CID 170914727

3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoic acid

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CC1=CC(=CC(=C1)N2CCC(=O)NC2=O)C(=O)O
InChI
InChI=1S/C12H12N2O4/c1-7-4-8(11(16)17)6-9(5-7)14-3-2-10(15)13-12(14)18/h4-6H,2-3H2,1H3,(H,16,17)(H,13,15,18)
InChIKey
LCQPPQLOSZENJV-UHFFFAOYSA-N
Compound name
3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 153.9
[M+Na]+ 271.068928 161.4
[M-H]- 247.072434 155.4
[M+NH4]+ 266.113533 166.9
[M+K]+ 287.042868 157.6
[M+H-H2O]+ 231.076970 146.1
[M+HCOO]- 293.077911 169.3
[M+CH3COO]- 307.093561 189.2
[M+Na-2H]- 269.054376 155.2
[M]+ 248.07916142 150.0
[M]- 248.08025858 150.0
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.