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]+ 230.03671 154.3
[M+Na]+ 252.01865 165.9
[M-H]- 228.02215 160.1
[M+NH4]+ 247.06325 171.4
[M+K]+ 267.99259 159.4
[M+H-H2O]+ 212.02669 141.6
[M+HCOO]- 274.02763 170.3
[M+CH3COO]- 288.04328 166.1
[M+Na-2H]- 250.00410 157.9
[M]+ 229.02888 151.4
[M]- 229.02998 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.