CID 13238135

Brn 5678017

Structural Information

Molecular Formula
C21H17N7O4S
SMILES
CC1=C(N2C3=C(N=C2N1CC4=CC=CC=C4)N(C(=O)NC3=O)C)C=C5C(=O)NC(=S)NC5=O
InChI
InChI=1S/C21H17N7O4S/c1-10-13(8-12-16(29)23-19(33)24-17(12)30)28-14-15(26(2)21(32)25-18(14)31)22-20(28)27(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,25,31,32)(H2,23,24,29,30,33)
InChIKey
WQBNVRLVECOKHE-UHFFFAOYSA-N
Compound name
6-benzyl-8-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.10626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11354 214.0
[M+Na]+ 486.09548 228.5
[M+NH4]+ 481.14008 216.1
[M+K]+ 502.06942 224.9
[M-H]- 462.09898 214.0
[M+Na-2H]- 484.08093 215.4
[M]+ 463.10571 216.1
[M]- 463.10681 216.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.