CID 95092

Purin-2-ol, 6-(benzylthio)-

Structural Information

Molecular Formula
C12H10N4OS
SMILES
C1=CC=C(C=C1)CSC2=NC(=O)NC3=C2NC=N3
InChI
InChI=1S/C12H10N4OS/c17-12-15-10-9(13-7-14-10)11(16-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16,17)
InChIKey
XKLXGBRBFJZZOP-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-3,7-dihydropurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.05753 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06481 154.0
[M+Na]+ 281.04675 166.2
[M-H]- 257.05025 155.1
[M+NH4]+ 276.09135 167.9
[M+K]+ 297.02069 158.6
[M+H-H2O]+ 241.05479 146.2
[M+HCOO]- 303.05573 168.5
[M+CH3COO]- 317.07138 165.5
[M+Na-2H]- 279.03220 159.0
[M]+ 258.05698 155.8
[M]- 258.05808 155.8
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.