PubChemLite - 1019331-10-2 (C29H24ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC#N)C(=O)C4=CC=CC=C4Cl

InChI

InChI=1S/C29H24ClN3O3S/c1-21-10-12-22(13-11-21)18-33(29(34)26-7-2-4-8-27(26)30)19-23-14-16-24(17-15-23)25-6-3-5-9-28(25)37(35,36)32-20-31/h2-17,32H,18-19H2,1H3

InChIKey

ITDBPOSLOROLMT-UHFFFAOYSA-N

Compound name

2-chloro-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]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]+	530.12998	242.7
[M+Na]+	552.11192	251.2
[M-H]-	528.11542	252.8
[M+NH4]+	547.15652	247.6
[M+K]+	568.08586	241.6
[M+H-H2O]+	512.11996	225.8
[M+HCOO]-	574.12090	252.1
[M+CH3COO]-	588.13655	253.7
[M+Na-2H]-	550.09737	241.0
[M]+	529.12215	242.0
[M]-	529.12325	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.12998

242.7

[M+Na]+

552.11192

251.2

[M-H]-

528.11542

252.8

[M+NH4]+

547.15652

247.6

[M+K]+

568.08586

241.6

[M+H-H2O]+

512.11996

225.8

[M+HCOO]-

574.12090

252.1

[M+CH3COO]-

588.13655

253.7

[M+Na-2H]-

550.09737

241.0

[M]+

529.12215

242.0

[M]-

529.12325

242.0

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

1019331-10-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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