CID 16768482

2-{5-cyclopropyl-4-oxo-3h,4h-thieno[2,3-d]pyrimidin-2-yl}acetonitrile

Structural Information

Molecular Formula
C11H9N3OS
SMILES
C1CC1C2=CSC3=C2C(=O)NC(=N3)CC#N
InChI
InChI=1S/C11H9N3OS/c12-4-3-8-13-10(15)9-7(6-1-2-6)5-16-11(9)14-8/h5-6H,1-3H2,(H,13,14,15)
InChIKey
DIKHBTPLVBHUIW-UHFFFAOYSA-N
Compound name
2-(5-cyclopropyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.04663 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.053906 151.2
[M+Na]+ 254.035848 170.3
[M-H]- 230.039354 157.3
[M+NH4]+ 249.080453 165.3
[M+K]+ 270.009788 160.2
[M+H-H2O]+ 214.043890 140.7
[M+HCOO]- 276.044831 167.1
[M+CH3COO]- 290.060481 164.0
[M+Na-2H]- 252.021296 155.4
[M]+ 231.04608142 153.1
[M]- 231.04717858 153.1
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.