PubChemLite - 4-[(e)-(2-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-2-oxoacetyl}hydrazono)methyl]phenyl 2,4-dichlorobenzoate (C25H18Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)C(=O)N/N=C/C3=CC=C(C=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl)C#N

InChI

InChI=1S/C25H18Cl2N4O4S/c26-15-7-10-18(20(27)11-15)25(34)35-16-8-5-14(6-9-16)13-29-31-23(33)22(32)30-24-19(12-28)17-3-1-2-4-21(17)36-24/h5-11,13H,1-4H2,(H,30,32)(H,31,33)/b29-13+

InChIKey

GOHLVCWDTRRHOW-VFLNYLIXSA-N

Compound name

[4-[(E)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	541.04988	237.9
[M+Na]+	563.03182	246.6
[M-H]-	539.03532	246.5
[M+NH4]+	558.07642	246.1
[M+K]+	579.00576	237.5
[M+H-H2O]+	523.03986	224.8
[M+HCOO]-	585.04080	243.3
[M+CH3COO]-	599.05645	253.6
[M+Na-2H]-	561.01727	233.7
[M]+	540.04205	238.0
[M]-	540.04315	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.04988

237.9

[M+Na]+

563.03182

246.6

[M-H]-

539.03532

246.5

[M+NH4]+

558.07642

246.1

[M+K]+

579.00576

237.5

[M+H-H2O]+

523.03986

224.8

[M+HCOO]-

585.04080

243.3

[M+CH3COO]-

599.05645

253.6

[M+Na-2H]-

561.01727

233.7

[M]+

540.04205

238.0

[M]-

540.04315

238.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[(e)-(2-{2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-2-oxoacetyl}hydrazono)methyl]phenyl 2,4-dichlorobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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