CID 4961905

4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

Structural Information

Molecular Formula
C13H9ClN2OS
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)C(C#N)C(=O)CCl
InChI
InChI=1S/C13H9ClN2OS/c14-6-12(17)10(7-15)13-16-11(8-18-13)9-4-2-1-3-5-9/h1-5,8,10H,6H2
InChIKey
QAZFYODYDIQXET-UHFFFAOYSA-N
Compound name
4-chloro-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.01242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01970 155.2
[M+Na]+ 299.00164 167.7
[M+NH4]+ 294.04624 160.4
[M+K]+ 314.97558 157.6
[M-H]- 275.00514 151.0
[M+Na-2H]- 296.98709 159.9
[M]+ 276.01187 155.6
[M]- 276.01297 155.6
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.