CID 1199

296800-00-5

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C15H14ClNO4S/c1-11-5-7-14(8-6-11)22(20,21)17(10-15(18)19)13-4-2-3-12(16)9-13/h2-9H,10H2,1H3,(H,18,19)

InChIKey

JLTQNQSARCUPGB-UHFFFAOYSA-N

Compound name

2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 339.0332 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

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]+	340.04048	173.5
[M+Na]+	362.02242	185.9
[M+NH4]+	357.06702	180.3
[M+K]+	377.99636	178.6
[M-H]-	338.02592	176.2
[M+Na-2H]-	360.00787	180.8
[M]+	339.03265	176.7
[M]-	339.03375	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe