CID 79515

6-(pentylthio)purine

Structural Information

Molecular Formula
C10H14N4S
SMILES
CCCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)
InChIKey
UDXMVJZRHSMPEJ-UHFFFAOYSA-N
Compound name
6-pentylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

222.09392 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.10120 147.0
[M+Na]+ 245.08314 158.0
[M-H]- 221.08664 145.5
[M+NH4]+ 240.12774 163.4
[M+K]+ 261.05708 152.8
[M+H-H2O]+ 205.09118 139.3
[M+HCOO]- 267.09212 161.8
[M+CH3COO]- 281.10777 158.8
[M+Na-2H]- 243.06859 151.4
[M]+ 222.09337 151.2
[M]- 222.09447 151.2
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.