CID 71306121

3-ethoxy-4-formyl-benzoic acid methyl ester

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-3-15-10-6-8(11(13)14-2)4-5-9(10)7-12/h4-7H,3H2,1-2H3

InChIKey

UIOIPBDTRCVPNJ-UHFFFAOYSA-N

Compound name

methyl 3-ethoxy-4-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 208.07356 Da
Monoisotopic Mass: 1.6
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	143.5
[M+Na]+	231.06278	155.8
[M+NH4]+	226.10738	150.5
[M+K]+	247.03672	150.4
[M-H]-	207.06628	144.2
[M+Na-2H]-	229.04823	149.0
[M]+	208.07301	145.3
[M]-	208.07411	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe