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]+ 232.05391 151.2
[M+Na]+ 254.03585 170.3
[M-H]- 230.03935 157.3
[M+NH4]+ 249.08045 165.3
[M+K]+ 270.00979 160.2
[M+H-H2O]+ 214.04389 140.7
[M+HCOO]- 276.04483 167.1
[M+CH3COO]- 290.06048 164.0
[M+Na-2H]- 252.02130 155.4
[M]+ 231.04608 153.1
[M]- 231.04718 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.