CID 723349

2-(n-methyl4-bromobenzenesulfonamido)acetic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₄S

SMILES

CN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)

InChIKey

PEINVNOSCFNBIB-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 306.9514 Da
Monoisotopic Mass: 1.4
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]+	307.958676	147.7
[M+Na]+	329.940618	158.4
[M-H]-	305.944124	154.2
[M+NH4]+	324.985223	166.2
[M+K]+	345.914558	147.5
[M+H-H2O]+	289.948660	147.1
[M+HCOO]-	351.949601	163.5
[M+CH3COO]-	365.965251	198.3
[M+Na-2H]-	327.926066	153.1
[M]+	306.95085142	169.5
[M]-	306.95194858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.