CID 131751246

3-isobutylidene-3a,4-dihydrophthalide

Structural Information

Molecular Formula
C12H14O2
SMILES
CC(C)/C=C/1\C2CC=CC=C2C(=O)O1
InChI
InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+
InChIKey
IVZVUDRUEPCTTL-YRNVUSSQSA-N
Compound name
(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 141.2
[M+Na]+ 213.08860 149.0
[M-H]- 189.09210 146.3
[M+NH4]+ 208.13320 162.7
[M+K]+ 229.06254 147.3
[M+H-H2O]+ 173.09664 136.4
[M+HCOO]- 235.09758 161.4
[M+CH3COO]- 249.11323 183.2
[M+Na-2H]- 211.07405 144.9
[M]+ 190.09883 140.9
[M]- 190.09993 140.9
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.