CID 514797

6-butylsulfanyl-2-chloro-7h-purine

Structural Information

Molecular Formula
C9H11ClN4S
SMILES
CCCCSC1=NC(=NC2=C1NC=N2)Cl
InChI
InChI=1S/C9H11ClN4S/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H,11,12,13,14)
InChIKey
IACNDGLKMNMZDN-UHFFFAOYSA-N
Compound name
6-butylsulfanyl-2-chloro-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.03929 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04657 148.4
[M+Na]+ 265.02851 161.1
[M-H]- 241.03201 147.2
[M+NH4]+ 260.07311 165.0
[M+K]+ 281.00245 154.8
[M+H-H2O]+ 225.03655 141.4
[M+HCOO]- 287.03749 158.6
[M+CH3COO]- 301.05314 160.4
[M+Na-2H]- 263.01396 152.1
[M]+ 242.03874 154.2
[M]- 242.03984 154.2
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

No patent data available for this compound.