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 166.8
[M+Na]+ 283.99075 178.5
[M-H]- 259.99425 173.4
[M+NH4]+ 279.03535 184.7
[M+K]+ 299.96469 171.6
[M+H-H2O]+ 243.99879 154.7
[M+HCOO]- 305.99973 178.0
[M+CH3COO]- 320.01538 177.9
[M+Na-2H]- 281.97620 165.8
[M]+ 261.00098 165.2
[M]- 261.00208 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.