CID 135408736

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

Structural Information

Molecular Formula
C11H8N4S
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=S)N=CN3
InChI
InChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey
ZWJJSSALBGCODZ-UHFFFAOYSA-N
Compound name
1-phenyl-7H-pyrazolo[3,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

228.04697 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05425 146.6
[M+Na]+ 251.03619 160.0
[M-H]- 227.03969 149.2
[M+NH4]+ 246.08079 162.6
[M+K]+ 267.01013 152.9
[M+H-H2O]+ 211.04423 138.8
[M+HCOO]- 273.04517 162.8
[M+CH3COO]- 287.06082 159.4
[M+Na-2H]- 249.02164 152.3
[M]+ 228.04642 148.6
[M]- 228.04752 148.6
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