CID 3055090

Benzoic acid, 3-amino-5-(aminosulfonyl)-4-(2-(4-chlorophenyl)ethyl)-

Structural Information

Molecular Formula
C15H15ClN2O4S
SMILES
C1=CC(=CC=C1CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N)Cl
InChI
InChI=1S/C15H15ClN2O4S/c16-11-4-1-9(2-5-11)3-6-12-13(17)7-10(15(19)20)8-14(12)23(18,21)22/h1-2,4-5,7-8H,3,6,17H2,(H,19,20)(H2,18,21,22)
InChIKey
AUTABXMLRAFZRR-UHFFFAOYSA-N
Compound name
3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0441 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.051376 177.2
[M+Na]+ 377.033318 185.5
[M-H]- 353.036824 182.3
[M+NH4]+ 372.077923 189.8
[M+K]+ 393.007258 178.9
[M+H-H2O]+ 337.041360 171.0
[M+HCOO]- 399.042301 189.4
[M+CH3COO]- 413.057951 211.3
[M+Na-2H]- 375.018766 177.5
[M]+ 354.04355142 179.7
[M]- 354.04464858 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.