CID 510942

Chembl119222

Structural Information

Molecular Formula
C13H11N5O
SMILES
CC1=C(N=C2N=NC(=NN2C1=O)C3=CC=CC=C3)C
InChI
InChI=1S/C13H11N5O/c1-8-9(2)14-13-16-15-11(17-18(13)12(8)19)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
NPSPIZLYBDAPKW-UHFFFAOYSA-N
Compound name
7,8-dimethyl-3-phenylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.09636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10364 160.9
[M+Na]+ 276.08558 173.4
[M-H]- 252.08908 162.7
[M+NH4]+ 271.13018 172.3
[M+K]+ 292.05952 167.1
[M+H-H2O]+ 236.09362 149.8
[M+HCOO]- 298.09456 178.5
[M+CH3COO]- 312.11021 172.3
[M+Na-2H]- 274.07103 169.3
[M]+ 253.09581 162.9
[M]- 253.09691 162.9
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.