CID 510944

Chembl119560

Structural Information

Molecular Formula
C14H13N5O2
SMILES
CC1=C(N=C2N=NC(=NN2C1=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C14H13N5O2/c1-8-9(2)15-14-17-16-12(18-19(14)13(8)20)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3
InChIKey
YMPABHUNIMPQTI-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.10693 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11421 169.1
[M+Na]+ 306.09615 181.8
[M-H]- 282.09965 171.1
[M+NH4]+ 301.14075 179.4
[M+K]+ 322.07009 175.9
[M+H-H2O]+ 266.10419 157.8
[M+HCOO]- 328.10513 186.4
[M+CH3COO]- 342.12078 180.1
[M+Na-2H]- 304.08160 176.1
[M]+ 283.10638 173.1
[M]- 283.10748 173.1
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.