CID 387938

Nsc682243

Structural Information

Molecular Formula
C23H22N4O2S
SMILES
CC1=CC=CC=C1N2C3=C(C(=O)N(C2=S)C4=CC=CC=C4C)N=CN3C5CCCO5
InChI
InChI=1S/C23H22N4O2S/c1-15-8-3-5-10-17(15)26-21-20(24-14-25(21)19-12-7-13-29-19)22(28)27(23(26)30)18-11-6-4-9-16(18)2/h3-6,8-11,14,19H,7,12-13H2,1-2H3
InChIKey
ZJVYHEIWKNMKTK-UHFFFAOYSA-N
Compound name
1,3-bis(2-methylphenyl)-9-(oxolan-2-yl)-2-sulfanylidenepurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.14636 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15364 201.9
[M+Na]+ 441.13558 215.1
[M-H]- 417.13908 213.5
[M+NH4]+ 436.18018 211.4
[M+K]+ 457.10952 207.9
[M+H-H2O]+ 401.14362 192.7
[M+HCOO]- 463.14456 215.9
[M+CH3COO]- 477.16021 212.4
[M+Na-2H]- 439.12103 197.7
[M]+ 418.14581 207.2
[M]- 418.14691 207.2
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.