CID 2168622

426232-67-9

Structural Information

Molecular Formula

C₁₂H₁₃BrO₃

SMILES

CCOC1=C(C(=CC(=C1)C=O)Br)OCC=C

InChI

InChI=1S/C12H13BrO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h3,6-8H,1,4-5H2,2H3

InChIKey

SNXYFRWECZCTTP-UHFFFAOYSA-N

Compound name

3-bromo-5-ethoxy-4-prop-2-enoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.00482 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]+	285.012096	152.0
[M+Na]+	306.994038	164.2
[M-H]-	282.997544	158.5
[M+NH4]+	302.038643	172.0
[M+K]+	322.967978	153.0
[M+H-H2O]+	267.002080	151.6
[M+HCOO]-	329.003021	173.9
[M+CH3COO]-	343.018671	197.7
[M+Na-2H]-	304.979486	157.6
[M]+	284.00427142	175.2
[M]-	284.00536858	175.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.