CID 3967310

3-[(2-phenylethyl)carbamoyl]propanoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1=CC=C(C=C1)CCNC(=O)CCC(=O)O
InChI
InChI=1S/C12H15NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChIKey
ZMYKITJYWFYRFJ-UHFFFAOYSA-N
Compound name
4-oxo-4-(2-phenylethylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4581
Patents

221.1052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.2
[M+Na]+ 244.09442 155.0
[M-H]- 220.09792 151.9
[M+NH4]+ 239.13902 167.1
[M+K]+ 260.06836 152.7
[M+H-H2O]+ 204.10246 143.6
[M+HCOO]- 266.10340 172.4
[M+CH3COO]- 280.11905 188.1
[M+Na-2H]- 242.07987 154.1
[M]+ 221.10465 150.1
[M]- 221.10575 150.1
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