CID 131751915

(3s,6e)-6-caryophyllen-15-al

Structural Information

Molecular Formula
C15H24O
SMILES
C/C/1=C/CCC(C2CC(C2CC1)(C)C)C=O
InChI
InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3/b11-5-
InChIKey
VLWNRFXSKLVVEB-WZUFQYTHSA-N
Compound name
(5Z)-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.18271 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 144.2
[M+Na]+ 243.17193 145.7
[M+NH4]+ 238.21653 145.7
[M+K]+ 259.14587 146.2
[M-H]- 219.17543 144.6
[M+Na-2H]- 241.15738 146.7
[M]+ 220.18216 144.5
[M]- 220.18326 144.5
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

No patent data available for this compound.