CID 53423310

2-[chloro(phenyl)methylidene]butanal

Structural Information

Molecular Formula

C₁₁H₁₁ClO

SMILES

CCC(=C(C1=CC=CC=C1)Cl)C=O

InChI

InChI=1S/C11H11ClO/c1-2-9(8-13)11(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3

InChIKey

IPUUGIIFFPLTLL-UHFFFAOYSA-N

Compound name

2-[chloro(phenyl)methylidene]butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	140.2
[M+Na]+	217.039058	147.7
[M-H]-	193.042564	143.5
[M+NH4]+	212.083663	160.4
[M+K]+	233.012998	143.5
[M+H-H2O]+	177.047100	135.4
[M+HCOO]-	239.048041	158.2
[M+CH3COO]-	253.063691	182.5
[M+Na-2H]-	215.024506	144.5
[M]+	194.04929142	141.6
[M]-	194.05038858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.