CID 53434316

1057671-07-4

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC=O)Cl)F

InChI

InChI=1S/C9H8ClFO/c10-8-6-7(2-1-5-12)3-4-9(8)11/h3-6H,1-2H2

InChIKey

RUZDLPUZAMKBMP-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 186.02477 Da
Monoisotopic Mass: 2.3
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]+	187.032046	132.7
[M+Na]+	209.013988	143.2
[M-H]-	185.017494	135.4
[M+NH4]+	204.058593	153.9
[M+K]+	224.987928	138.8
[M+H-H2O]+	169.022030	127.5
[M+HCOO]-	231.022971	152.2
[M+CH3COO]-	245.038621	181.3
[M+Na-2H]-	206.999436	138.7
[M]+	186.02422142	135.0
[M]-	186.02531858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe