CID 227943

2-acetamido-4-phenylbutanoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(=O)NC(CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
CNQZAOFOKXXEOB-UHFFFAOYSA-N
Compound name
2-acetamido-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

221.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 150.6
[M+Na]+ 244.094418 155.1
[M-H]- 220.097924 152.3
[M+NH4]+ 239.139023 167.4
[M+K]+ 260.068358 153.4
[M+H-H2O]+ 204.102460 144.0
[M+HCOO]- 266.103401 171.7
[M+CH3COO]- 280.119051 189.0
[M+Na-2H]- 242.079866 153.2
[M]+ 221.10465142 149.8
[M]- 221.10574858 149.8
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