CID 16768360

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

Structural Information

Molecular Formula
C14H9N3OS
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CC#N
InChI
InChI=1S/C14H9N3OS/c15-7-6-11-16-13(18)12-10(8-19-14(12)17-11)9-4-2-1-3-5-9/h1-5,8H,6H2,(H,16,17,18)
InChIKey
LDFFAIAPGIFPJQ-UHFFFAOYSA-N
Compound name
2-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.04663 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05391 165.7
[M+Na]+ 290.03585 179.9
[M-H]- 266.03935 169.3
[M+NH4]+ 285.08045 180.8
[M+K]+ 306.00979 171.6
[M+H-H2O]+ 250.04389 151.7
[M+HCOO]- 312.04483 179.8
[M+CH3COO]- 326.06048 176.4
[M+Na-2H]- 288.02130 168.4
[M]+ 267.04608 163.6
[M]- 267.04718 163.6
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.