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]+ 262.00881 151.6
[M+Na]+ 283.99075 164.2
[M+NH4]+ 279.03535 157.5
[M+K]+ 299.96469 154.0
[M-H]- 259.99425 148.1
[M+Na-2H]- 281.97620 156.7
[M]+ 261.00098 152.3
[M]- 261.00208 152.3
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.