CID 6440782

S-cucujolide ii

Structural Information

Molecular Formula
C12H20O2
SMILES
C[C@H]1CCCCCC/C=C\CC(=O)O1
InChI
InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1
InChIKey
IIBFPGGSICFOHJ-JYKYSHPRSA-N
Compound name
(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

196.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 142.5
[M+Na]+ 219.13555 146.7
[M-H]- 195.13905 143.8
[M+NH4]+ 214.18015 157.7
[M+K]+ 235.10949 147.4
[M+H-H2O]+ 179.14359 140.0
[M+HCOO]- 241.14453 160.3
[M+CH3COO]- 255.16018 177.5
[M+Na-2H]- 217.12100 146.1
[M]+ 196.14578 135.5
[M]- 196.14688 135.5
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.