CID 10846366

4-chloro-2-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

CC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H6ClNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)

InChIKey

KKNSDWSYFJIEKU-UHFFFAOYSA-N

Compound name

4-chloro-2-methyl-5-nitrobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 214.99854 Da
Monoisotopic Mass: 2.3
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]+	216.00582	138.5
[M+Na]+	237.98776	152.4
[M+NH4]+	233.03236	146.1
[M+K]+	253.96170	149.9
[M-H]-	213.99126	140.6
[M+Na-2H]-	235.97321	143.9
[M]+	214.99799	141.2
[M]-	214.99909	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe