CID 510943

Chembl119372

Structural Information

Molecular Formula
C14H13N5O
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)C(=C(N=C3N=N2)C)C
InChI
InChI=1S/C14H13N5O/c1-8-4-6-11(7-5-8)12-16-17-14-15-10(3)9(2)13(20)19(14)18-12/h4-7H,1-3H3
InChIKey
NLJCZCKEGBZWBL-UHFFFAOYSA-N
Compound name
7,8-dimethyl-3-(4-methylphenyl)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

267.112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11928 166.2
[M+Na]+ 290.10122 179.2
[M-H]- 266.10472 168.2
[M+NH4]+ 285.14582 177.3
[M+K]+ 306.07516 172.6
[M+H-H2O]+ 250.10926 155.1
[M+HCOO]- 312.11020 183.4
[M+CH3COO]- 326.12585 177.4
[M+Na-2H]- 288.08667 173.2
[M]+ 267.11145 168.9
[M]- 267.11255 168.9
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.