CID 7131942

647854-53-3

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

COC1=CC(=CC(=C1O)CC=C)C(=O)OC

InChI

InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)7-10(15-2)11(8)13/h4,6-7,13H,1,5H2,2-3H3

InChIKey

PAOAHRWQQSHYDM-UHFFFAOYSA-N

Compound name

methyl 4-hydroxy-3-methoxy-5-prop-2-enylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 222.0892 Da
Monoisotopic Mass: 2.5
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]+	223.09648	146.3
[M+Na]+	245.07842	155.0
[M-H]-	221.08192	149.2
[M+NH4]+	240.12302	164.6
[M+K]+	261.05236	153.0
[M+H-H2O]+	205.08646	140.7
[M+HCOO]-	267.08740	168.7
[M+CH3COO]-	281.10305	187.9
[M+Na-2H]-	243.06387	149.3
[M]+	222.08865	150.3
[M]-	222.08975	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe