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]+ 263.102646 157.1
[M+Na]+ 285.084588 165.5
[M-H]- 261.088094 160.2
[M+NH4]+ 280.129193 170.6
[M+K]+ 301.058528 162.4
[M+H-H2O]+ 245.092630 149.2
[M+HCOO]- 307.093571 173.7
[M+CH3COO]- 321.109221 195.9
[M+Na-2H]- 283.070036 157.8
[M]+ 262.09482142 155.8
[M]- 262.09591858 155.8
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.