CID 3083857

Neocnidilide

Structural Information

Molecular Formula
C12H18O2
SMILES
CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1
InChI
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
InChIKey
UPJFTVFLSIQQAV-KOLCDFICSA-N
Compound name
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

329
Patents

194.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 143.7
[M+Na]+ 217.11990 150.3
[M-H]- 193.12340 148.1
[M+NH4]+ 212.16450 164.9
[M+K]+ 233.09384 148.9
[M+H-H2O]+ 177.12794 138.6
[M+HCOO]- 239.12888 163.2
[M+CH3COO]- 253.14453 184.3
[M+Na-2H]- 215.10535 147.6
[M]+ 194.13013 143.4
[M]- 194.13123 143.4
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.