CID 689851

Cinnamalmalonsauredimethylester

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

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

InChI

InChI=1S/C14H14O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3

InChIKey

QKATZXQTAXGSBB-UHFFFAOYSA-N

Compound name

dimethyl 2-cinnamylidenepropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 246.0892 Da
Monoisotopic Mass: 2.9
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]+	247.096476	155.4
[M+Na]+	269.078418	161.2
[M-H]-	245.081924	158.5
[M+NH4]+	264.123023	172.4
[M+K]+	285.052358	159.3
[M+H-H2O]+	229.086460	148.8
[M+HCOO]-	291.087401	177.1
[M+CH3COO]-	305.103051	190.9
[M+Na-2H]-	267.063866	157.4
[M]+	246.08865142	157.9
[M]-	246.08974858	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe