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

literature stripe

Patent stripe

patents stripe