CID 135521054

1-phenyl-6-sulfanyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C11H8N4OS
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=S)N3
InChI
InChI=1S/C11H8N4OS/c16-10-8-6-12-15(7-4-2-1-3-5-7)9(8)13-11(17)14-10/h1-6H,(H2,13,14,16,17)
InChIKey
GQGJEOSQNGTTOM-UHFFFAOYSA-N
Compound name
1-phenyl-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

244.04189 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.049166 150.9
[M+Na]+ 267.031108 164.7
[M-H]- 243.034614 152.6
[M+NH4]+ 262.075713 165.7
[M+K]+ 283.005048 156.6
[M+H-H2O]+ 227.039150 143.6
[M+HCOO]- 289.040091 165.9
[M+CH3COO]- 303.055741 163.1
[M+Na-2H]- 265.016556 155.4
[M]+ 244.04134142 152.1
[M]- 244.04243858 152.1
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