CID 800878

384362-88-3

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC1=C(C2=C(O1)C=CC(=C2)OCC(=C)C)C(=O)O

InChI

InChI=1S/C14H14O4/c1-8(2)7-17-10-4-5-12-11(6-10)13(14(15)16)9(3)18-12/h4-6H,1,7H2,2-3H3,(H,15,16)

InChIKey

ZUXSCCJQOVGQMH-UHFFFAOYSA-N

Compound name

2-methyl-5-(2-methylprop-2-enoxy)-1-benzofuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 246.0892 Da
Monoisotopic Mass: 3.5
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]+	247.096476	152.9
[M+Na]+	269.078418	162.6
[M-H]-	245.081924	157.8
[M+NH4]+	264.123023	171.6
[M+K]+	285.052358	160.8
[M+H-H2O]+	229.086460	147.8
[M+HCOO]-	291.087401	174.6
[M+CH3COO]-	305.103051	192.8
[M+Na-2H]-	267.063866	156.2
[M]+	246.08865142	158.6
[M]-	246.08974858	158.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.