CID 170914855

Refchem:490120

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC1=CC(=C(C=C1OC)C=CC=O)OC

InChI

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

InChIKey

NGNREFWXTWXNGW-UHFFFAOYSA-N

Compound name

3-(2,5-dimethoxy-4-methylphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	142.3
[M+Na]+	229.083518	151.9
[M-H]-	205.087024	146.6
[M+NH4]+	224.128123	162.2
[M+K]+	245.057458	149.8
[M+H-H2O]+	189.091560	136.7
[M+HCOO]-	251.092501	167.1
[M+CH3COO]-	265.108151	187.5
[M+Na-2H]-	227.068966	147.1
[M]+	206.09375142	147.5
[M]-	206.09484858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.