CID 166221

5-[(2,3-dihydro-6-methyl-2-oxo-1h-benzimidazol-5-yl)azo]barbituric acid

Structural Information

Molecular Formula
C12H10N6O4
SMILES
CC1=CC2=C(C=C1N=NC3C(=O)NC(=O)NC3=O)NC(=O)N2
InChI
InChI=1S/C12H10N6O4/c1-4-2-6-7(14-11(21)13-6)3-5(4)17-18-8-9(19)15-12(22)16-10(8)20/h2-3,8H,1H3,(H2,13,14,21)(H2,15,16,19,20,22)
InChIKey
RITYHZCLJGBCAJ-UHFFFAOYSA-N
Compound name
5-[(6-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)diazenyl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

126
Patents

302.07635 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08363 166.6
[M+Na]+ 325.06557 177.0
[M-H]- 301.06907 168.0
[M+NH4]+ 320.11017 177.3
[M+K]+ 341.03951 170.4
[M+H-H2O]+ 285.07361 157.7
[M+HCOO]- 347.07455 184.5
[M+CH3COO]- 361.09020 203.3
[M+Na-2H]- 323.05102 170.2
[M]+ 302.07580 163.4
[M]- 302.07690 163.4
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

patents stripe