CID 11264121

6-chloro-2-(methylsulfanyl)-9h-purine

Structural Information

Molecular Formula
C6H5ClN4S
SMILES
CSC1=NC2=C(C(=N1)Cl)NC=N2
InChI
InChI=1S/C6H5ClN4S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H,8,9,10,11)
InChIKey
QZETWFFTPCZUMJ-UHFFFAOYSA-N
Compound name
6-chloro-2-methylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

199.99234 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99962 135.4
[M+Na]+ 222.98156 149.4
[M-H]- 198.98506 134.7
[M+NH4]+ 218.02616 153.7
[M+K]+ 238.95550 143.8
[M+H-H2O]+ 182.98960 129.0
[M+HCOO]- 244.99054 146.6
[M+CH3COO]- 259.00619 148.7
[M+Na-2H]- 220.96701 140.5
[M]+ 199.99179 140.1
[M]- 199.99289 140.1
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

patents stripe