CID 12367055

(3r,3ar,7as)-3-butylhexahydro-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C12H20O2
SMILES
CCCCC1C2CCCCC2C(=O)O1
InChI
InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3
InChIKey
TZRMFZSOOVBPPN-UHFFFAOYSA-N
Compound name
3-butyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

196.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 145.4
[M+Na]+ 219.13555 155.3
[M+NH4]+ 214.18015 154.4
[M+K]+ 235.10949 150.7
[M-H]- 195.13905 148.4
[M+Na-2H]- 217.12100 147.4
[M]+ 196.14578 147.4
[M]- 196.14688 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe