CID 2160983

3-chloro-5-ethoxy-4-propoxybenzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCCOC1=C(C=C(C=C1Cl)C=O)OCC

InChI

InChI=1S/C12H15ClO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h6-8H,3-5H2,1-2H3

InChIKey

QZBKKPVUZGCHTN-UHFFFAOYSA-N

Compound name

3-chloro-5-ethoxy-4-propoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.07097 Da
Monoisotopic Mass: 3.2
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]+	243.078246	149.7
[M+Na]+	265.060188	159.7
[M-H]-	241.063694	153.8
[M+NH4]+	260.104793	169.0
[M+K]+	281.034128	156.2
[M+H-H2O]+	225.068230	144.7
[M+HCOO]-	287.069171	169.7
[M+CH3COO]-	301.084821	192.8
[M+Na-2H]-	263.045636	154.0
[M]+	242.07042142	157.6
[M]-	242.07151858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.