CID 6445693

(e)-3-(2,3,4-trimethoxybenzoyl)acrylic acid

Structural Information

Molecular Formula

C₁₃H₁₄O₆

SMILES

COC1=C(C(=C(C=C1)C(=O)/C=C/C(=O)O)OC)OC

InChI

InChI=1S/C13H14O6/c1-17-10-6-4-8(9(14)5-7-11(15)16)12(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b7-5+

InChIKey

RAALLIPYMQYGLP-FNORWQNLSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 266.07904 Da
Monoisotopic Mass: 1.4
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]+	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

literature stripe

Patent stripe

patents stripe