CID 181587

38667-55-9

Structural Information

Molecular Formula

C₉H₈ClNO₃

SMILES

CC(=O)NC1=CC(=C(C=C1)C(=O)O)Cl

InChI

InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,1H3,(H,11,12)(H,13,14)

InChIKey

TZXJLFBEXYSTJG-UHFFFAOYSA-N

Compound name

4-acetamido-2-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 213.01927 Da
Monoisotopic Mass: 2.1
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]+	214.026546	140.8
[M+Na]+	236.008488	149.6
[M-H]-	212.011994	143.7
[M+NH4]+	231.053093	159.6
[M+K]+	251.982428	146.1
[M+H-H2O]+	196.016530	136.3
[M+HCOO]-	258.017471	159.5
[M+CH3COO]-	272.033121	185.2
[M+Na-2H]-	233.993936	144.5
[M]+	213.01872142	142.5
[M]-	213.01981858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe