CID 6436620

3-isobutylidenephthalide

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CC(C)/C=C/1\C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+

InChIKey

LYSNVWBBICAAMS-YRNVUSSQSA-N

Compound name

(3E)-3-(2-methylpropylidene)-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 188.08372 Da
Monoisotopic Mass: 3.0
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]+	189.09100	139.5
[M+Na]+	211.07294	148.3
[M-H]-	187.07644	145.0
[M+NH4]+	206.11754	161.1
[M+K]+	227.04688	146.5
[M+H-H2O]+	171.08098	134.7
[M+HCOO]-	233.08192	161.2
[M+CH3COO]-	247.09757	182.9
[M+Na-2H]-	209.05839	144.2
[M]+	188.08317	140.7
[M]-	188.08427	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe