CID 3056062

73348-41-1

Structural Information

Molecular Formula

C₉H₈ClNO₃

SMILES

C1=CC(=C(C=C1C(=O)O)CCl)NC=O

InChI

InChI=1S/C9H8ClNO3/c10-4-7-3-6(9(13)14)1-2-8(7)11-5-12/h1-3,5H,4H2,(H,11,12)(H,13,14)

InChIKey

PEKPPMAMLZHDRV-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-4-formamidobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.01927 Da
Monoisotopic Mass: 1.0
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	140.7
[M+Na]+	236.008488	149.6
[M-H]-	212.011994	143.4
[M+NH4]+	231.053093	159.4
[M+K]+	251.982428	145.6
[M+H-H2O]+	196.016530	136.0
[M+HCOO]-	258.017471	160.3
[M+CH3COO]-	272.033121	185.0
[M+Na-2H]-	233.993936	145.6
[M]+	213.01872142	143.0
[M]-	213.01981858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe