CID 2113366

4-[(2-chloroacetamido)methyl]benzoic acid

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
C1=CC(=CC=C1CNC(=O)CCl)C(=O)O
InChI
InChI=1S/C10H10ClNO3/c11-5-9(13)12-6-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
VZLSDUUGXHOISG-UHFFFAOYSA-N
Compound name
4-[[(2-chloroacetyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.03493 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.042206 146.0
[M+Na]+ 250.024148 153.4
[M-H]- 226.027654 148.4
[M+NH4]+ 245.068753 163.9
[M+K]+ 265.998088 149.7
[M+H-H2O]+ 210.032190 141.0
[M+HCOO]- 272.033131 164.4
[M+CH3COO]- 286.048781 187.0
[M+Na-2H]- 248.009596 149.9
[M]+ 227.03438142 147.7
[M]- 227.03547858 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.