CID 12980879

Tuberose lactone

Structural Information

Molecular Formula
C12H18O2
SMILES
CC/C=C\C/C=C\CC1CCC(=O)O1
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-
InChIKey
YNHBLISDDXOUDQ-CWWKMNTPSA-N
Compound name
5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

92
Patents

194.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 146.4
[M+Na]+ 217.11990 152.4
[M-H]- 193.12340 149.7
[M+NH4]+ 212.16450 166.5
[M+K]+ 233.09384 150.4
[M+H-H2O]+ 177.12794 141.1
[M+HCOO]- 239.12888 167.9
[M+CH3COO]- 253.14453 182.4
[M+Na-2H]- 215.10535 149.1
[M]+ 194.13013 146.8
[M]- 194.13123 146.8
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