CID 223378

5411-60-9

Structural Information

Molecular Formula

C₉H₈BrNO₄

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(=O)O)Br

InChI

InChI=1S/C9H8BrNO4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5H2,(H,12,13)

InChIKey

DEKRYHWYJDKPOF-UHFFFAOYSA-N

Compound name

3-bromo-3-(3-nitrophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 272.96368 Da
Monoisotopic Mass: 1.8
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]+	273.97096	149.8
[M+Na]+	295.95290	152.0
[M+NH4]+	290.99750	153.1
[M+K]+	311.92684	155.9
[M-H]-	271.95640	149.9
[M+Na-2H]-	293.93835	151.5
[M]+	272.96313	148.7
[M]-	272.96423	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe