CID 448

2-[(3-chlorophenyl)formamido]acetic acid

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O
InChI
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey
ICYUIIJXZHPESK-UHFFFAOYSA-N
Compound name
2-[(3-chlorobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

31
Patents

213.01927 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 141.3
[M+Na]+ 236.008488 149.2
[M-H]- 212.011994 143.9
[M+NH4]+ 231.053093 159.8
[M+K]+ 251.982428 145.7
[M+H-H2O]+ 196.016530 136.6
[M+HCOO]- 258.017471 160.1
[M+CH3COO]- 272.033121 184.0
[M+Na-2H]- 233.993936 145.8
[M]+ 213.01872142 142.7
[M]- 213.01981858 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe