CID 16729562

Chembl246583

Structural Information

Molecular Formula
C13H10N6S
SMILES
C1=CC(=CN=C1)CN2C3=C(C=N2)C(=NC=N3)SCC#N
InChI
InChI=1S/C13H10N6S/c14-3-5-20-13-11-7-18-19(12(11)16-9-17-13)8-10-2-1-4-15-6-10/h1-2,4,6-7,9H,5,8H2
InChIKey
PVQISZHYVPDTCN-UHFFFAOYSA-N
Compound name
2-[1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.06876 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07604 160.7
[M+Na]+ 305.05798 173.8
[M-H]- 281.06148 160.5
[M+NH4]+ 300.10258 171.5
[M+K]+ 321.03192 166.9
[M+H-H2O]+ 265.06602 143.8
[M+HCOO]- 327.06696 172.1
[M+CH3COO]- 341.08261 170.1
[M+Na-2H]- 303.04343 164.8
[M]+ 282.06821 159.6
[M]- 282.06931 159.6
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

No patent data available for this compound.