CID 5417992

Nsc287559

Structural Information

Molecular Formula
C13H8ClNS
SMILES
C1=CSC(=C1)/C=C(/C#N)\C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNS/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8H/b11-8-
InChIKey
QILZWXCJBGPZFH-FLIBITNWSA-N
Compound name
(E)-2-(4-chlorophenyl)-3-thiophen-2-ylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.00659 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.013866 163.5
[M+Na]+ 267.995808 175.9
[M-H]- 243.999314 170.1
[M+NH4]+ 263.040413 182.3
[M+K]+ 283.969748 168.0
[M+H-H2O]+ 228.003850 151.5
[M+HCOO]- 290.004791 175.5
[M+CH3COO]- 304.020441 174.9
[M+Na-2H]- 265.981256 163.4
[M]+ 245.00604142 161.2
[M]- 245.00713858 161.2
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.