CID 6433947

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-VURMDHGXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 173
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]+	223.09648	148.5
[M+Na]+	245.07842	159.6
[M+NH4]+	240.12302	154.8
[M+K]+	261.05236	155.1
[M-H]-	221.08192	148.4
[M+Na-2H]-	243.06387	152.7
[M]+	222.08865	149.8
[M]-	222.08975	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe