CID 736919

18815-75-3

Structural Information

Molecular Formula

C₉H₈BrNO₃

SMILES

C1=CC(=CC=C1C(=O)NCC(=O)O)Br

InChI

InChI=1S/C9H8BrNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

InChIKey

PTMXKRQZWGCWGZ-UHFFFAOYSA-N

Compound name

2-[(4-bromobenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 256.96875 Da
Monoisotopic Mass: 0.5
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]+	257.97603	145.3
[M+Na]+	279.95797	146.5
[M+NH4]+	275.00257	148.5
[M+K]+	295.93191	148.2
[M-H]-	255.96147	144.5
[M+Na-2H]-	277.94342	147.4
[M]+	256.96820	143.7
[M]-	256.96930	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe