CID 6365684

Einecs 275-264-5

Structural Information

Molecular Formula

C₁₁H₁₁ClO

SMILES

CC1=CC=C(C=C1)/C(=C(\C)/C=O)/Cl

InChI

InChI=1S/C11H11ClO/c1-8-3-5-10(6-4-8)11(12)9(2)7-13/h3-7H,1-2H3/b11-9-

InChIKey

MLERDVFIFKHLCJ-LUAWRHEFSA-N

Compound name

(Z)-3-chloro-2-methyl-3-(4-methylphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.04984 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]+	195.057116	139.0
[M+Na]+	217.039058	147.6
[M-H]-	193.042564	142.8
[M+NH4]+	212.083663	159.6
[M+K]+	233.012998	143.4
[M+H-H2O]+	177.047100	134.6
[M+HCOO]-	239.048041	157.1
[M+CH3COO]-	253.063691	183.6
[M+Na-2H]-	215.024506	142.8
[M]+	194.04929142	140.9
[M]-	194.05038858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe