CID 7010325

147149-44-8

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

CN(C1=CC=C(C=C1)C(=O)O)C(=O)CCl

InChI

InChI=1S/C10H10ClNO3/c1-12(9(13)6-11)8-4-2-7(3-5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)

InChIKey

QKSXGBJMRZJGTM-UHFFFAOYSA-N

Compound name

4-[(2-chloroacetyl)-methylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 227.03493 Da
Monoisotopic Mass: 1.4
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]+	228.042206	145.3
[M+Na]+	250.024148	152.9
[M-H]-	226.027654	149.2
[M+NH4]+	245.068753	163.9
[M+K]+	265.998088	150.6
[M+H-H2O]+	210.032190	140.3
[M+HCOO]-	272.033131	164.3
[M+CH3COO]-	286.048781	190.5
[M+Na-2H]-	248.009596	148.6
[M]+	227.03438142	148.4
[M]-	227.03547858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe