CID 514798

2-chloro-6-octylsulfanyl-7h-purine

Structural Information

Molecular Formula
C13H19ClN4S
SMILES
CCCCCCCCSC1=NC(=NC2=C1NC=N2)Cl
InChI
InChI=1S/C13H19ClN4S/c1-2-3-4-5-6-7-8-19-12-10-11(16-9-15-10)17-13(14)18-12/h9H,2-8H2,1H3,(H,15,16,17,18)
InChIKey
HQXTWJWVHSGOGK-UHFFFAOYSA-N
Compound name
2-chloro-6-octylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1019 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10918 165.6
[M+Na]+ 321.09112 176.4
[M-H]- 297.09462 163.6
[M+NH4]+ 316.13572 179.9
[M+K]+ 337.06506 169.2
[M+H-H2O]+ 281.09916 157.7
[M+HCOO]- 343.10010 174.5
[M+CH3COO]- 357.11575 175.9
[M+Na-2H]- 319.07657 167.3
[M]+ 298.10135 172.7
[M]- 298.10245 172.7
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.