CID 71278

Schembl6859777

Structural Information

Molecular Formula

C₁₃H₁₄O₆

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)C=CC(=O)O

InChI

InChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)

InChIKey

PVCWLTQMJSUKGZ-UHFFFAOYSA-N

Compound name

4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 40
Patents: 266.07904 Da
Monoisotopic Mass: 0.9
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]+	267.08632	154.6
[M+Na]+	289.06826	162.6
[M-H]-	265.07176	157.3
[M+NH4]+	284.11286	170.7
[M+K]+	305.04220	161.5
[M+H-H2O]+	249.07630	148.4
[M+HCOO]-	311.07724	176.2
[M+CH3COO]-	325.09289	195.4
[M+Na-2H]-	287.05371	156.1
[M]+	266.07849	160.6
[M]-	266.07959	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe