CID 688341

2114-68-3

Structural Information

Molecular Formula

C₁₄H₁₃ClN₂O₄S

SMILES

C1=CC=C(C=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

InChI

InChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)

InChIKey

QQLNFWFHBAFHPR-UHFFFAOYSA-N

Compound name

2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 340.02844 Da
Monoisotopic Mass: 2.9
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]+	341.03572	173.9
[M+Na]+	363.01766	185.1
[M+NH4]+	358.06226	180.0
[M+K]+	378.99160	178.3
[M-H]-	339.02116	176.5
[M+Na-2H]-	361.00311	180.1
[M]+	340.02789	176.7
[M]-	340.02899	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe