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]+ 205.122316 146.0
[M+Na]+ 227.104258 153.4
[M-H]- 203.107764 150.9
[M+NH4]+ 222.148863 166.9
[M+K]+ 243.078198 151.4
[M+H-H2O]+ 187.112300 141.0
[M+HCOO]- 249.113241 165.9
[M+CH3COO]- 263.128891 186.3
[M+Na-2H]- 225.089706 149.2
[M]+ 204.11449142 146.1
[M]- 204.11558858 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