PubChemLite - Ethyl 2-(((2-(4-((4-chlorobenzyl)oxy)benzylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (C27H26ClN3O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)N/N=C/C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H26ClN3O5S/c1-2-35-27(34)23-21-5-3-4-6-22(21)37-26(23)30-24(32)25(33)31-29-15-17-9-13-20(14-10-17)36-16-18-7-11-19(28)12-8-18/h7-15H,2-6,16H2,1H3,(H,30,32)(H,31,33)/b29-15+

InChIKey

HRLCTZGCZAHFLM-WKULSOCRSA-N

Compound name

ethyl 2-[[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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]+	540.13548	226.9
[M+Na]+	562.11742	229.7
[M-H]-	538.12092	237.5
[M+NH4]+	557.16202	235.3
[M+K]+	578.09136	224.8
[M+H-H2O]+	522.12546	218.3
[M+HCOO]-	584.12640	239.5
[M+CH3COO]-	598.14205	250.8
[M+Na-2H]-	560.10287	224.8
[M]+	539.12765	233.1
[M]-	539.12875	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.13548

226.9

[M+Na]+

562.11742

229.7

[M-H]-

538.12092

237.5

[M+NH4]+

557.16202

235.3

[M+K]+

578.09136

224.8

[M+H-H2O]+

522.12546

218.3

[M+HCOO]-

584.12640

239.5

[M+CH3COO]-

598.14205

250.8

[M+Na-2H]-

560.10287

224.8

[M]+

539.12765

233.1

[M]-

539.12875

233.1

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

Ethyl 2-(((2-(4-((4-chlorobenzyl)oxy)benzylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe