CID 510938

Chembl441651

Structural Information

Molecular Formula
C8H9N5O
SMILES
CC1=C(N=C2N=NC(=NN2C1=O)C)C
InChI
InChI=1S/C8H9N5O/c1-4-5(2)9-8-11-10-6(3)12-13(8)7(4)14/h1-3H3
InChIKey
ICDPGHHIRJUBKW-UHFFFAOYSA-N
Compound name
3,7,8-trimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

191.0807 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08798 143.4
[M+Na]+ 214.06992 157.0
[M-H]- 190.07342 142.5
[M+NH4]+ 209.11452 158.1
[M+K]+ 230.04386 152.9
[M+H-H2O]+ 174.07796 134.5
[M+HCOO]- 236.07890 161.6
[M+CH3COO]- 250.09455 156.2
[M+Na-2H]- 212.05537 152.1
[M]+ 191.08015 146.5
[M]- 191.08125 146.5
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

patents stripe