CID 109302

Einecs 269-751-1

Structural Information

Molecular Formula
C16H26O
SMILES
CCC(=O)C1CC2C=CCC(C2CC1C)(C)C
InChI
InChI=1S/C16H26O/c1-5-15(17)13-10-12-7-6-8-16(3,4)14(12)9-11(13)2/h6-7,11-14H,5,8-10H2,1-4H3
InChIKey
CJZNQYNYXSLJAM-UHFFFAOYSA-N
Compound name
1-(3,5,5-trimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.19836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.20564 156.5
[M+Na]+ 257.18758 162.0
[M-H]- 233.19108 160.1
[M+NH4]+ 252.23218 177.9
[M+K]+ 273.16152 159.1
[M+H-H2O]+ 217.19562 151.2
[M+HCOO]- 279.19656 172.1
[M+CH3COO]- 293.21221 196.3
[M+Na-2H]- 255.17303 158.1
[M]+ 234.19781 153.4
[M]- 234.19891 153.4
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.