CID 696730

Nsc287557

Structural Information

Molecular Formula
C13H8ClNO
SMILES
C1=COC(=C1)/C=C(/C#N)\C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNO/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8H/b11-8-
InChIKey
QRCXABRYUUSBED-FLIBITNWSA-N
Compound name
(E)-2-(4-chlorophenyl)-3-(furan-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.02943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.036706 154.3
[M+Na]+ 252.018648 165.9
[M-H]- 228.022154 160.1
[M+NH4]+ 247.063253 171.4
[M+K]+ 267.992588 159.4
[M+H-H2O]+ 212.026690 141.6
[M+HCOO]- 274.027631 170.3
[M+CH3COO]- 288.043281 166.1
[M+Na-2H]- 250.004096 157.9
[M]+ 229.02888142 151.4
[M]- 229.02997858 151.4
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.