CID 95607

Purine, 6-(sec-butylthio)-

Structural Information

Molecular Formula
C9H12N4S
SMILES
CCC(C)SC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H12N4S/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,3H2,1-2H3,(H,10,11,12,13)
InChIKey
YLMWMBWJGSIKKF-UHFFFAOYSA-N
Compound name
6-butan-2-ylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.07826 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.085536 143.2
[M+Na]+ 231.067478 154.3
[M-H]- 207.070984 142.1
[M+NH4]+ 226.112083 160.2
[M+K]+ 247.041418 149.9
[M+H-H2O]+ 191.075520 135.9
[M+HCOO]- 253.076461 157.3
[M+CH3COO]- 267.092111 155.4
[M+Na-2H]- 229.052926 147.2
[M]+ 208.07771142 146.6
[M]- 208.07880858 146.6
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