CID 95192

83277-80-9

Structural Information

Molecular Formula
C12H18N4S
SMILES
CCCCCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C12H18N4S/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16)
InChIKey
AJMDBPAFRPBUDE-UHFFFAOYSA-N
Compound name
6-heptylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

250.12521 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.132486 155.5
[M+Na]+ 273.114428 165.6
[M-H]- 249.117934 153.6
[M+NH4]+ 268.159033 170.8
[M+K]+ 289.088368 160.0
[M+H-H2O]+ 233.122470 147.4
[M+HCOO]- 295.123411 169.6
[M+CH3COO]- 309.139061 166.5
[M+Na-2H]- 271.099876 159.0
[M]+ 250.12466142 160.4
[M]- 250.12575858 160.4
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

patents stripe