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]+ 246.01387 163.5
[M+Na]+ 267.99581 175.9
[M-H]- 243.99931 170.1
[M+NH4]+ 263.04041 182.3
[M+K]+ 283.96975 168.0
[M+H-H2O]+ 228.00385 151.5
[M+HCOO]- 290.00479 175.5
[M+CH3COO]- 304.02044 174.9
[M+Na-2H]- 265.98126 163.4
[M]+ 245.00604 161.2
[M]- 245.00714 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.