CID 152323

Phenylpropionylglycine

Structural Information

Molecular Formula
C11H13NO3
SMILES
C1=CC=C(C=C1)CCC(=O)NCC(=O)O
InChI
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKey
YEIQSAXUPKPPBN-UHFFFAOYSA-N
Compound name
2-(3-phenylpropanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

168
Patents

207.08954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 145.6
[M+Na]+ 230.07876 150.8
[M-H]- 206.08226 147.5
[M+NH4]+ 225.12336 163.1
[M+K]+ 246.05270 148.8
[M+H-H2O]+ 190.08680 139.2
[M+HCOO]- 252.08774 168.1
[M+CH3COO]- 266.10339 185.0
[M+Na-2H]- 228.06421 150.0
[M]+ 207.08899 145.1
[M]- 207.09009 145.1
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