CID 119494

55102-13-1

Structural Information

Molecular Formula
C13H14N2O4
SMILES
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O
InChI
InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)
InChIKey
VNHJXYUDIBQDDX-UHFFFAOYSA-N
Compound name
2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

247
Patents

262.09537 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 159.2
[M+Na]+ 285.08459 164.8
[M-H]- 261.08809 158.7
[M+NH4]+ 280.12919 170.6
[M+K]+ 301.05853 159.9
[M+H-H2O]+ 245.09263 151.2
[M+HCOO]- 307.09357 172.7
[M+CH3COO]- 321.10922 188.7
[M+Na-2H]- 283.07004 160.2
[M]+ 262.09482 153.3
[M]- 262.09592 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.