CID 5352899

3-butylidenephthalide

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

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

InChI

InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+

InChIKey

WMBOCUXXNSOQHM-DHZHZOJOSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 149
References: 2289
Patents: 188.08372 Da
Monoisotopic Mass: 3.2
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]+	189.090996	139.0
[M+Na]+	211.072938	148.2
[M-H]-	187.076444	144.4
[M+NH4]+	206.117543	160.8
[M+K]+	227.046878	145.8
[M+H-H2O]+	171.080980	134.1
[M+HCOO]-	233.081921	161.8
[M+CH3COO]-	247.097571	182.0
[M+Na-2H]-	209.058386	145.0
[M]+	188.08317142	140.9
[M]-	188.08426858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe