CID 737467

13029-73-7

Structural Information

Molecular Formula

C₈H₈BrNO₄S

SMILES

C1=CC(=CC=C1S(=O)(=O)NCC(=O)O)Br

InChI

InChI=1S/C8H8BrNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)

InChIKey

NDAHRASKKXWZMD-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 292.93573 Da
Monoisotopic Mass: 1.2
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]+	293.94301	141.4
[M+Na]+	315.92495	142.0
[M+NH4]+	310.96955	144.3
[M+K]+	331.89889	143.4
[M-H]-	291.92845	139.9
[M+Na-2H]-	313.91040	143.6
[M]+	292.93518	140.0
[M]-	292.93628	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe