CID 3087154

Brn 5649003

Structural Information

Molecular Formula
C14H13N7O3S
SMILES
CN1C2=NNC(=O)NC2(C(=O)N(C1=O)C)C3=CC4=C(C=C3)NC(=S)N4
InChI
InChI=1S/C14H13N7O3S/c1-20-9-14(17-11(23)19-18-9,10(22)21(2)13(20)24)6-3-4-7-8(5-6)16-12(25)15-7/h3-5H,1-2H3,(H2,15,16,25)(H2,17,19,23)
InChIKey
YYRGJRXDMPFEKM-UHFFFAOYSA-N
Compound name
6,8-dimethyl-4a-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2,4-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08005 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08733 187.4
[M+Na]+ 382.06927 200.4
[M-H]- 358.07277 183.4
[M+NH4]+ 377.11387 195.0
[M+K]+ 398.04321 190.3
[M+H-H2O]+ 342.07731 180.1
[M+HCOO]- 404.07825 189.1
[M+CH3COO]- 418.09390 194.2
[M+Na-2H]- 380.05472 187.3
[M]+ 359.07950 184.8
[M]- 359.08060 184.8
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.