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]+ 271.10118 160.3
[M+Na]+ 293.08312 172.8
[M-H]- 269.08662 162.7
[M+NH4]+ 288.12772 174.9
[M+K]+ 309.05706 165.6
[M+H-H2O]+ 253.09116 152.0
[M+HCOO]- 315.09210 175.2
[M+CH3COO]- 329.10775 172.0
[M+Na-2H]- 291.06857 163.7
[M]+ 270.09335 164.2
[M]- 270.09445 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.