PubChemLite - 98051-79-7 (C34H22Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2Cl)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC=C(C6=CC=CC=C65)Cl

InChI

InChI=1S/C34H22Cl2N2O2S2/c35-27-17-19-29(23-11-3-1-9-21(23)27)37-33(39)25-13-5-7-15-31(25)41-42-32-16-8-6-14-26(32)34(40)38-30-20-18-28(36)22-10-2-4-12-24(22)30/h1-20H,(H,37,39)(H,38,40)

InChIKey

RBJIQQPFTZKEBM-UHFFFAOYSA-N

Compound name

N-(4-chloronaphthalen-1-yl)-2-[[2-[(4-chloronaphthalen-1-yl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	625.05728	234.0
[M+Na]+	647.03922	241.8
[M-H]-	623.04272	245.7
[M+NH4]+	642.08382	238.9
[M+K]+	663.01316	232.2
[M+H-H2O]+	607.04726	225.0
[M+HCOO]-	669.04820	236.6
[M+CH3COO]-	683.06385	239.7
[M+Na-2H]-	645.02467	237.6
[M]+	624.04945	242.2
[M]-	624.05055	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.05728

234.0

[M+Na]+

647.03922

241.8

[M-H]-

623.04272

245.7

[M+NH4]+

642.08382

238.9

[M+K]+

663.01316

232.2

[M+H-H2O]+

607.04726

225.0

[M+HCOO]-

669.04820

236.6

[M+CH3COO]-

683.06385

239.7

[M+Na-2H]-

645.02467

237.6

[M]+

624.04945

242.2

[M]-

624.05055

242.2

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

98051-79-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe