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]+ 344.150576 186.3
[M+Na]+ 366.132518 196.3
[M-H]- 342.136024 190.4
[M+NH4]+ 361.177123 193.0
[M+K]+ 382.106458 188.1
[M+H-H2O]+ 326.140560 172.9
[M+HCOO]- 388.141501 201.4
[M+CH3COO]- 402.157151 195.1
[M+Na-2H]- 364.117966 192.4
[M]+ 343.14275142 187.0
[M]- 343.14384858 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.