PubChemLite - 477734-27-3 (C25H18Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)COC2=CC=CC=C2Cl)OC(=O)C3=C(C4=CC=CC=C4S3)Cl

InChI

InChI=1S/C25H18Cl2N2O5S/c1-32-20-12-15(13-28-29-22(30)14-33-18-8-4-3-7-17(18)26)10-11-19(20)34-25(31)24-23(27)16-6-2-5-9-21(16)35-24/h2-13H,14H2,1H3,(H,29,30)/b28-13+

InChIKey

LJXOBZCCMQUWBU-XODNFHPESA-N

Compound name

[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-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]+	529.03868	222.0
[M+Na]+	551.02062	230.9
[M-H]-	527.02412	234.2
[M+NH4]+	546.06522	232.5
[M+K]+	566.99456	224.9
[M+H-H2O]+	511.02866	214.3
[M+HCOO]-	573.02960	234.4
[M+CH3COO]-	587.04525	244.3
[M+Na-2H]-	549.00607	221.7
[M]+	528.03085	235.6
[M]-	528.03195	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.03868

222.0

[M+Na]+

551.02062

230.9

[M-H]-

527.02412

234.2

[M+NH4]+

546.06522

232.5

[M+K]+

566.99456

224.9

[M+H-H2O]+

511.02866

214.3

[M+HCOO]-

573.02960

234.4

[M+CH3COO]-

587.04525

244.3

[M+Na-2H]-

549.00607

221.7

[M]+

528.03085

235.6

[M]-

528.03195

235.6

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

477734-27-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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