CID 37799

37642-61-8

Structural Information

Molecular Formula

C₁₅H₁₄BrNO₄S

SMILES

C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C15H14BrNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)

InChIKey

YYNNRJWNBXEQTP-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 384
Patents: 382.9827 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]+	383.989976	169.1
[M+Na]+	405.971918	177.8
[M-H]-	381.975424	176.5
[M+NH4]+	401.016523	183.5
[M+K]+	421.945858	165.2
[M+H-H2O]+	365.979960	167.7
[M+HCOO]-	427.980901	183.1
[M+CH3COO]-	441.996551	209.0
[M+Na-2H]-	403.957366	173.8
[M]+	382.98215142	188.8
[M]-	382.98324858	188.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe