CID 28810187

3-(4-carbamoylphenyl)propanoic acid

Structural Information

Molecular Formula
C10H11NO3
SMILES
C1=CC(=CC=C1CCC(=O)O)C(=O)N
InChI
InChI=1S/C10H11NO3/c11-10(14)8-4-1-7(2-5-8)3-6-9(12)13/h1-2,4-5H,3,6H2,(H2,11,14)(H,12,13)
InChIKey
AMGMGROSBGZBCX-UHFFFAOYSA-N
Compound name
3-(4-carbamoylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

193.0739 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.081176 140.9
[M+Na]+ 216.063118 147.4
[M-H]- 192.066624 142.8
[M+NH4]+ 211.107723 158.9
[M+K]+ 232.037058 145.3
[M+H-H2O]+ 176.071160 134.9
[M+HCOO]- 238.072101 163.0
[M+CH3COO]- 252.087751 183.3
[M+Na-2H]- 214.048566 144.0
[M]+ 193.07335142 139.5
[M]- 193.07444858 139.5
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