CID 1235725

3-[(4-chlorobenzoyl)amino]propanoic acid

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl
InChI
InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
InChIKey
ZCGLNFAUVVHTQO-UHFFFAOYSA-N
Compound name
3-[(4-chlorobenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

17
Patents

227.03493 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04221 146.0
[M+Na]+ 250.02415 153.4
[M-H]- 226.02765 148.4
[M+NH4]+ 245.06875 163.9
[M+K]+ 265.99809 149.7
[M+H-H2O]+ 210.03219 141.0
[M+HCOO]- 272.03313 164.4
[M+CH3COO]- 286.04878 187.0
[M+Na-2H]- 248.00960 149.9
[M]+ 227.03438 147.7
[M]- 227.03548 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

literature stripe

Patent stripe

patents stripe