CID 103565

51947-45-6

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

COC(=O)C(=CC1=CC=C(C=C1)O)C(=O)OC

InChI

InChI=1S/C12H12O5/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7,13H,1-2H3

InChIKey

SVNROXUQMHLOTA-UHFFFAOYSA-N

Compound name

dimethyl 2-[(4-hydroxyphenyl)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 236.06847 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]+	237.075746	149.7
[M+Na]+	259.057688	156.4
[M-H]-	235.061194	152.1
[M+NH4]+	254.102293	166.6
[M+K]+	275.031628	155.3
[M+H-H2O]+	219.065730	143.7
[M+HCOO]-	281.066671	170.5
[M+CH3COO]-	295.082321	187.3
[M+Na-2H]-	257.043136	151.6
[M]+	236.06792142	152.2
[M]-	236.06901858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe