CID 139596731

Ns00002716

Structural Information

Molecular Formula
C12H24O
SMILES
CC(=CC(C)(C)C)C(C(C)(C)C)O
InChI
InChI=1S/C12H24O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8,10,13H,1-7H3
InChIKey
QBSVQCVLZODXFY-UHFFFAOYSA-N
Compound name
2,2,4,6,6-pentamethylhept-4-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.18271 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.189986 146.2
[M+Na]+ 207.171928 151.7
[M-H]- 183.175434 145.2
[M+NH4]+ 202.216533 166.2
[M+K]+ 223.145868 150.8
[M+H-H2O]+ 167.179970 143.0
[M+HCOO]- 229.180911 162.1
[M+CH3COO]- 243.196561 184.1
[M+Na-2H]- 205.157376 149.0
[M]+ 184.18216142 146.2
[M]- 184.18325858 146.2
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.