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
4
Annotation Hits

0
References

4
Patents

188.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.090996 139.5
[M+Na]+ 211.072938 148.3
[M-H]- 187.076444 145.0
[M+NH4]+ 206.117543 161.1
[M+K]+ 227.046878 146.5
[M+H-H2O]+ 171.080980 134.7
[M+HCOO]- 233.081921 161.2
[M+CH3COO]- 247.097571 182.9
[M+Na-2H]- 209.058386 144.2
[M]+ 188.08317142 140.7
[M]- 188.08426858 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.