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 167.4
[M+Na]+ 299.00164 178.6
[M-H]- 275.00514 172.3
[M+NH4]+ 294.04624 183.4
[M+K]+ 314.97558 172.2
[M+H-H2O]+ 259.00968 154.1
[M+HCOO]- 321.01062 177.3
[M+CH3COO]- 335.02627 177.7
[M+Na-2H]- 296.98709 166.4
[M]+ 276.01187 166.0
[M]- 276.01297 166.0
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.