CID 100478

7443-25-6

Structural Information

Molecular Formula

C₁₃H₁₄O₅

SMILES

COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC

InChI

InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3

InChIKey

JMFYZMAVUHNCPW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 7353
Patents: 250.08412 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]+	251.091396	153.6
[M+Na]+	273.073338	160.3
[M-H]-	249.076844	157.2
[M+NH4]+	268.117943	170.7
[M+K]+	289.047278	159.9
[M+H-H2O]+	233.081380	147.2
[M+HCOO]-	295.082321	175.7
[M+CH3COO]-	309.097971	192.7
[M+Na-2H]-	271.058786	155.5
[M]+	250.08357142	158.4
[M]-	250.08466858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe