CID 5468858

Acetic acid, (4-chloro-5-(4-methylphenyl)-3-oxo-2(3h)furanylidene)-, methyl ester

Structural Information

Molecular Formula

C₁₄H₁₁ClO₄

SMILES

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

InChI

InChI=1S/C14H11ClO4/c1-8-3-5-9(6-4-8)14-12(15)13(17)10(19-14)7-11(16)18-2/h3-7H,1-2H3/b10-7+

InChIKey

IDLLDXHXWHEWIC-JXMROGBWSA-N

Compound name

methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.03458 Da
Monoisotopic Mass: 3.0
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]+	279.041856	158.7
[M+Na]+	301.023798	169.4
[M-H]-	277.027304	167.1
[M+NH4]+	296.068403	176.7
[M+K]+	316.997738	165.9
[M+H-H2O]+	261.031840	153.7
[M+HCOO]-	323.032781	177.4
[M+CH3COO]-	337.048431	196.1
[M+Na-2H]-	299.009246	160.0
[M]+	278.03403142	164.4
[M]-	278.03512858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.