CID 10082012

163395-25-3

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

C1=CC(=C(C=C1CC(=O)O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C8H6ClNO4/c9-6-3-5(4-8(11)12)1-2-7(6)10(13)14/h1-3H,4H2,(H,11,12)

InChIKey

KSQUWMUXPVUNQK-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-nitrophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 214.99854 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]+	216.00582	138.6
[M+Na]+	237.98776	152.1
[M+NH4]+	233.03236	146.2
[M+K]+	253.96170	149.4
[M-H]-	213.99126	140.6
[M+Na-2H]-	235.97321	144.2
[M]+	214.99799	141.2
[M]-	214.99909	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe