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 156.8
[M+Na]+ 300.99212 171.8
[M-H]- 276.99562 158.6
[M+NH4]+ 296.03672 171.2
[M+K]+ 316.96606 162.6
[M+H-H2O]+ 261.00016 149.9
[M+HCOO]- 323.00110 166.9
[M+CH3COO]- 337.01675 168.8
[M+Na-2H]- 298.97757 160.1
[M]+ 278.00235 160.2
[M]- 278.00345 160.2
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