CID 119494

(2s-cis)-5-benzyl-3,6-dioxopiperazine-2-acetic acid

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
2
Annotation Hits

8
References

266
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

literature stripe

Patent stripe

patents stripe