CID 13470654

2-(4-chlorophenyl)-3-oxo-3-(thiophen-2-yl)propanenitrile

Structural Information

Molecular Formula
C13H8ClNOS
SMILES
C1=CSC(=C1)C(=O)C(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNOS/c14-10-5-3-9(4-6-10)11(8-15)13(16)12-2-1-7-17-12/h1-7,11H
InChIKey
AZBUSOSHMMINOT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.00153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.008806 166.8
[M+Na]+ 283.990748 178.5
[M-H]- 259.994254 173.4
[M+NH4]+ 279.035353 184.7
[M+K]+ 299.964688 171.6
[M+H-H2O]+ 243.998790 154.7
[M+HCOO]- 305.999731 178.0
[M+CH3COO]- 320.015381 177.9
[M+Na-2H]- 281.976196 165.8
[M]+ 261.00098142 165.2
[M]- 261.00207858 165.2
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.