CID 390380

Nsc687722

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
C1CC(OC1)N2C=NC3=C2N(C(=S)N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C21H18N4O2S/c26-20-18-19(23(14-22-18)17-12-7-13-27-17)24(15-8-3-1-4-9-15)21(28)25(20)16-10-5-2-6-11-16/h1-6,8-11,14,17H,7,12-13H2
InChIKey
BLVKPSJSHOROAD-UHFFFAOYSA-N
Compound name
9-(oxolan-2-yl)-1,3-diphenyl-2-sulfanylidenepurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11505 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12233 191.4
[M+Na]+ 413.10427 204.0
[M-H]- 389.10777 202.6
[M+NH4]+ 408.14887 201.5
[M+K]+ 429.07821 197.3
[M+H-H2O]+ 373.11231 182.1
[M+HCOO]- 435.11325 206.2
[M+CH3COO]- 449.12890 202.3
[M+Na-2H]- 411.08972 189.6
[M]+ 390.11450 195.3
[M]- 390.11560 195.3
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.