CID 21549783

391895-46-8

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCOC1=C(C=C(C=C1)/C=C/C=O)OC

InChI

InChI=1S/C12H14O3/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-9H,3H2,1-2H3/b5-4+

InChIKey

VXJZAUFOSKBXLD-SNAWJCMRSA-N

Compound name

(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.0943 Da
Monoisotopic Mass: 2.1
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]+	207.101576	143.3
[M+Na]+	229.083518	151.9
[M-H]-	205.087024	147.2
[M+NH4]+	224.128123	162.8
[M+K]+	245.057458	149.7
[M+H-H2O]+	189.091560	137.3
[M+HCOO]-	251.092501	168.0
[M+CH3COO]-	265.108151	186.3
[M+Na-2H]-	227.068966	148.7
[M]+	206.09375142	148.0
[M]-	206.09484858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe