CID 822797

Cinnamylidenemalonic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

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

InChI

InChI=1S/C12H10O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)/b7-4+

InChIKey

BLPUXJIIRIWMSQ-QPJJXVBHSA-N

Compound name

2-[(E)-3-phenylprop-2-enylidene]propanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 677
Patents: 218.0579 Da
Monoisotopic Mass: 3.4
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]+	219.065176	147.1
[M+Na]+	241.047118	152.7
[M-H]-	217.050624	147.7
[M+NH4]+	236.091723	163.6
[M+K]+	257.021058	149.5
[M+H-H2O]+	201.055160	141.3
[M+HCOO]-	263.056101	166.4
[M+CH3COO]-	277.071751	181.2
[M+Na-2H]-	239.032566	149.1
[M]+	218.05735142	145.2
[M]-	218.05844858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe