CID 12999153

55084-74-7

Structural Information

Molecular Formula
C6H6N4S
SMILES
CSC1=NC=C2C=NNC2=N1
InChI
InChI=1S/C6H6N4S/c1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey
USZSUCXARYTYDC-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

166.03131 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.038586 129.7
[M+Na]+ 189.020528 142.6
[M-H]- 165.024034 128.9
[M+NH4]+ 184.065133 148.4
[M+K]+ 204.994468 138.4
[M+H-H2O]+ 149.028570 122.9
[M+HCOO]- 211.029511 145.8
[M+CH3COO]- 225.045161 143.3
[M+Na-2H]- 187.005976 136.1
[M]+ 166.03076142 132.6
[M]- 166.03185858 132.6
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