CID 135408740

1-methyl-1h-pyrazolo[3,4-d]pyrimidine-4-thiol

Structural Information

Molecular Formula
C6H6N4S
SMILES
CN1C2=C(C=N1)C(=S)N=CN2
InChI
InChI=1S/C6H6N4S/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3H,1H3,(H,7,8,11)
InChIKey
JFSLGAFJXFHPDH-UHFFFAOYSA-N
Compound name
1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

166.03131 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.038586 130.2
[M+Na]+ 189.020528 144.2
[M-H]- 165.024034 129.9
[M+NH4]+ 184.065133 149.2
[M+K]+ 204.994468 139.3
[M+H-H2O]+ 149.028570 123.8
[M+HCOO]- 211.029511 146.4
[M+CH3COO]- 225.045161 144.1
[M+Na-2H]- 187.005976 135.8
[M]+ 166.03076142 132.9
[M]- 166.03185858 132.9
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