CID 510945

Chembl331944

Structural Information

Molecular Formula
C13H10N6O3
SMILES
CC1=C(N=C2N=NC(=NN2C1=O)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C13H10N6O3/c1-7-8(2)14-13-16-15-11(17-18(13)12(7)20)9-3-5-10(6-4-9)19(21)22/h3-6H,1-2H3
InChIKey
VQIAEIJKCZEQCV-UHFFFAOYSA-N
Compound name
7,8-dimethyl-3-(4-nitrophenyl)pyrimido[1,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.08145 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08873 167.5
[M+Na]+ 321.07067 178.4
[M-H]- 297.07417 170.0
[M+NH4]+ 316.11527 176.1
[M+K]+ 337.04461 168.7
[M+H-H2O]+ 281.07871 160.7
[M+HCOO]- 343.07965 186.1
[M+CH3COO]- 357.09530 199.6
[M+Na-2H]- 319.05612 177.8
[M]+ 298.08090 168.1
[M]- 298.08200 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.