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]+ 355.05138 177.2
[M+Na]+ 377.03332 185.5
[M-H]- 353.03682 182.3
[M+NH4]+ 372.07792 189.8
[M+K]+ 393.00726 178.9
[M+H-H2O]+ 337.04136 171.0
[M+HCOO]- 399.04230 189.4
[M+CH3COO]- 413.05795 211.3
[M+Na-2H]- 375.01877 177.5
[M]+ 354.04355 179.7
[M]- 354.04465 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.