CID 96025

Purine, 6-((3,4-dimethylbenzyl)thio)-

Structural Information

Molecular Formula
C14H14N4S
SMILES
CC1=C(C=C(C=C1)CSC2=NC=NC3=C2NC=N3)C
InChI
InChI=1S/C14H14N4S/c1-9-3-4-11(5-10(9)2)6-19-14-12-13(16-7-15-12)17-8-18-14/h3-5,7-8H,6H2,1-2H3,(H,15,16,17,18)
InChIKey
WEBGUJBZGMNFSM-UHFFFAOYSA-N
Compound name
6-[(3,4-dimethylphenyl)methylsulfanyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0939 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.101176 160.3
[M+Na]+ 293.083118 172.8
[M-H]- 269.086624 162.7
[M+NH4]+ 288.127723 174.9
[M+K]+ 309.057058 165.6
[M+H-H2O]+ 253.091160 152.0
[M+HCOO]- 315.092101 175.2
[M+CH3COO]- 329.107751 172.0
[M+Na-2H]- 291.068566 163.7
[M]+ 270.09335142 164.2
[M]- 270.09444858 164.2
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.