CID 396581

Nsc703070

Structural Information

Molecular Formula
C15H12N4S
SMILES
C#CCN1C2=C(C=N1)C(=NC=N2)SCC3=CC=CC=C3
InChI
InChI=1S/C15H12N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h1,3-7,9,11H,8,10H2
InChIKey
DOTRXCNRKKHNBP-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1-prop-2-ynylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

280.07828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08556 164.0
[M+Na]+ 303.06750 177.3
[M-H]- 279.07100 164.1
[M+NH4]+ 298.11210 176.1
[M+K]+ 319.04144 169.1
[M+H-H2O]+ 263.07554 148.2
[M+HCOO]- 325.07648 174.1
[M+CH3COO]- 339.09213 173.4
[M+Na-2H]- 301.05295 166.2
[M]+ 280.07773 162.4
[M]- 280.07883 162.4
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

No patent data available for this compound.