CID 85239007

10beta-12,13-dinor-8-oxo-6-eremophilen-11-al

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1CCCC2C1(C=C(C(=O)C2)C=O)C
InChI
InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3
InChIKey
QJHOMNLQPDCBJF-UHFFFAOYSA-N
Compound name
8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 144.7
[M+Na]+ 229.11990 152.0
[M-H]- 205.12340 148.9
[M+NH4]+ 224.16450 167.1
[M+K]+ 245.09384 149.3
[M+H-H2O]+ 189.12794 139.6
[M+HCOO]- 251.12888 162.8
[M+CH3COO]- 265.14453 187.6
[M+Na-2H]- 227.10535 149.2
[M]+ 206.13013 142.0
[M]- 206.13123 142.0
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.