CID 510941

Chembl117257

Structural Information

Molecular Formula
C20H17N5O
SMILES
CC1=C(N=C2N=NC(=NN2C1=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C20H17N5O/c1-13-14(2)21-20-23-22-18(24-25(20)19(13)26)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,1-2H3
InChIKey
TTYSGGOGZRWIBW-UHFFFAOYSA-N
Compound name
3-benzhydryl-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

343.1433 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15058 186.3
[M+Na]+ 366.13252 196.3
[M-H]- 342.13602 190.4
[M+NH4]+ 361.17712 193.0
[M+K]+ 382.10646 188.1
[M+H-H2O]+ 326.14056 172.9
[M+HCOO]- 388.14150 201.4
[M+CH3COO]- 402.15715 195.1
[M+Na-2H]- 364.11797 192.4
[M]+ 343.14275 187.0
[M]- 343.14385 187.0
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.