CID 7005005

16555-66-1

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-2-15-10-7-8(3-5-9(10)12)4-6-11(13)14/h3-7,12H,2H2,1H3,(H,13,14)/b6-4+

InChIKey

ZWHTWBSYWXSZCD-GQCTYLIASA-N

Compound name

(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 208.07356 Da
Monoisotopic Mass: 1.9
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]+	209.08084	143.4
[M+Na]+	231.06278	151.1
[M-H]-	207.06628	144.6
[M+NH4]+	226.10738	161.2
[M+K]+	247.03672	148.4
[M+H-H2O]+	191.07082	137.9
[M+HCOO]-	253.07176	164.6
[M+CH3COO]-	267.08741	181.2
[M+Na-2H]-	229.04823	147.0
[M]+	208.07301	144.7
[M]-	208.07411	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe