CID 45050972

853347-78-1

Structural Information

Molecular Formula

C₁₅H₁₀ClNO₃

SMILES

CC1=C(C=C(C=C1)C2=CC=C(O2)/C=C(\C#N)/C(=O)O)Cl

InChI

InChI=1S/C15H10ClNO3/c1-9-2-3-10(7-13(9)16)14-5-4-12(20-14)6-11(8-17)15(18)19/h2-7H,1H3,(H,18,19)/b11-6+

InChIKey

IUOJDAJVEVTSQK-IZZDOVSWSA-N

Compound name

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.0349 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.042176	168.3
[M+Na]+	310.024118	180.0
[M-H]-	286.027624	173.6
[M+NH4]+	305.068723	183.0
[M+K]+	325.998058	173.7
[M+H-H2O]+	270.032160	156.0
[M+HCOO]-	332.033101	182.1
[M+CH3COO]-	346.048751	207.0
[M+Na-2H]-	308.009566	168.3
[M]+	287.03435142	166.5
[M]-	287.03544858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.