CID 73242182

Parcoblattalactone

Structural Information

Molecular Formula
C12H18O2
SMILES
C1CC/C=C\CC(=O)OC/C=C\CC1
InChI
InChI=1S/C12H18O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h6-9H,1-5,10-11H2/b8-6-,9-7-
InChIKey
HMDULPMCUXCQQR-VRHVFUOLSA-N
Compound name
(4Z,11Z)-1-oxacyclotrideca-4,11-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 140.7
[M+Na]+ 217.11990 144.8
[M-H]- 193.12340 142.3
[M+NH4]+ 212.16450 155.6
[M+K]+ 233.09384 145.4
[M+H-H2O]+ 177.12794 138.1
[M+HCOO]- 239.12888 159.5
[M+CH3COO]- 253.14453 175.0
[M+Na-2H]- 215.10535 145.8
[M]+ 194.13013 133.6
[M]- 194.13123 133.6
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.