CID 68469266

3-isovalidene-3alpha,4-dihydrophthalide

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)C/C=C\1/C2CC=CC=C2C(=O)O1
InChI
InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8-
InChIKey
XUAVGKDSFAWBLN-WQLSENKSSA-N
Compound name
(3Z)-3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

204.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.0
[M+Na]+ 227.10426 153.4
[M-H]- 203.10776 150.9
[M+NH4]+ 222.14886 166.9
[M+K]+ 243.07820 151.4
[M+H-H2O]+ 187.11230 141.0
[M+HCOO]- 249.11324 165.9
[M+CH3COO]- 263.12889 186.3
[M+Na-2H]- 225.08971 149.2
[M]+ 204.11449 146.1
[M]- 204.11559 146.1
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

patents stripe