CID 78755

5069-82-9

Structural Information

Molecular Formula
C9H12N4S
SMILES
CCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
InChIKey
VSDRAVPZXXXJDG-UHFFFAOYSA-N
Compound name
6-butylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

208.07826 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.085536 142.7
[M+Na]+ 231.067478 154.1
[M-H]- 207.070984 141.4
[M+NH4]+ 226.112083 159.7
[M+K]+ 247.041418 149.2
[M+H-H2O]+ 191.075520 135.2
[M+HCOO]- 253.076461 157.8
[M+CH3COO]- 267.092111 155.0
[M+Na-2H]- 229.052926 147.6
[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