CID 514789

646509-54-8

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
COC1=CC=CC(=C1)CSC2=NC(=O)NC3=C2NC=N3
InChI
InChI=1S/C13H12N4O2S/c1-19-9-4-2-3-8(5-9)6-20-12-10-11(15-7-14-10)16-13(18)17-12/h2-5,7H,6H2,1H3,(H2,14,15,16,17,18)
InChIKey
BYBCYLZKFOFBJE-UHFFFAOYSA-N
Compound name
6-[(3-methoxyphenyl)methylsulfanyl]-3,7-dihydropurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.06808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07536 162.2
[M+Na]+ 311.05730 174.4
[M-H]- 287.06080 163.5
[M+NH4]+ 306.10190 175.1
[M+K]+ 327.03124 167.2
[M+H-H2O]+ 271.06534 154.3
[M+HCOO]- 333.06628 176.5
[M+CH3COO]- 347.08193 173.4
[M+Na-2H]- 309.04275 166.1
[M]+ 288.06753 166.1
[M]- 288.06863 166.1
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.