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]+ 221.189986 147.6
[M+Na]+ 243.171928 158.7
[M-H]- 219.175434 151.6
[M+NH4]+ 238.216533 152.0
[M+K]+ 259.145868 153.6
[M+H-H2O]+ 203.179970 143.8
[M+HCOO]- 265.180911 153.6
[M+CH3COO]- 279.196561 155.2
[M+Na-2H]- 241.157376 158.1
[M]+ 220.18216142 152.7
[M]- 220.18325858 152.7
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.