CID 2169860

3-(2-chloroacetamido)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

213.01927 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 142.0
[M+Na]+ 236.00849 153.3
[M+NH4]+ 231.05309 149.1
[M+K]+ 251.98243 148.3
[M-H]- 212.01199 142.7
[M+Na-2H]- 233.99394 147.4
[M]+ 213.01872 143.7
[M]- 213.01982 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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