CID 6445007

Dimecrotic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C/C(=C\C(=O)O)/C1=C(C=C(C=C1)OC)OC

InChI

InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+

InChIKey

VNLOISSPTMDCIF-SOFGYWHQSA-N

Compound name

(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 8
References: 194
Patents: 222.0892 Da
Monoisotopic Mass: 2.4
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]+	223.096476	147.2
[M+Na]+	245.078418	154.7
[M-H]-	221.081924	149.8
[M+NH4]+	240.123023	165.0
[M+K]+	261.052358	153.2
[M+H-H2O]+	205.086460	141.4
[M+HCOO]-	267.087401	168.6
[M+CH3COO]-	281.103051	187.6
[M+Na-2H]-	243.063866	149.6
[M]+	222.08865142	150.1
[M]-	222.08974858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe