CID 135600430

929973-42-2

Structural Information

Molecular Formula
C11H7ClN4OS
SMILES
C1=CC(=CC(=C1)Cl)N2C3=C(C=N2)C(=O)NC(=S)N3
InChI
InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
InChIKey
PNQLSEOYRIQWHW-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

278.0029 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01018 158.1
[M+Na]+ 300.99212 174.9
[M+NH4]+ 296.03672 165.6
[M+K]+ 316.96606 167.0
[M-H]- 276.99562 159.9
[M+Na-2H]- 298.97757 165.3
[M]+ 278.00235 161.7
[M]- 278.00345 161.7
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