CID 82514258

3-methyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2CC(=O)N(CC2=O)C
InChI
InChI=1S/C13H14N2O4/c1-8-5-9(13(18)19)3-4-10(8)15-7-11(16)14(2)6-12(15)17/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKey
XNLDEOSXAMQVFA-UHFFFAOYSA-N
Compound name
3-methyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 158.9
[M+Na]+ 285.08459 171.0
[M+NH4]+ 280.12919 164.2
[M+K]+ 301.05853 166.6
[M-H]- 261.08809 159.6
[M+Na-2H]- 283.07004 163.0
[M]+ 262.09482 160.4
[M]- 262.09592 160.4
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.