CID 7016425

4-carbamoyl-3-nitrobenzoic acid

Structural Information

Molecular Formula

C₈H₆N₂O₅

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)

InChIKey

LKPGLAHLFCDSNK-UHFFFAOYSA-N

Compound name

4-carbamoyl-3-nitrobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 210.02766 Da
Monoisotopic Mass: 0.3
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]+	211.03494	139.5
[M+Na]+	233.01688	149.8
[M+NH4]+	228.06148	145.0
[M+K]+	248.99082	149.9
[M-H]-	209.02038	140.5
[M+Na-2H]-	231.00233	143.1
[M]+	210.02711	140.6
[M]-	210.02821	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe