CID 3086475

Bicyclo(3.1.1)heptanol, 2,6,6-trimethyl-, acetate

Structural Information

Molecular Formula
C14H24O
SMILES
C[C@@H]1[C@@H](C(C2CC1(C2)C)(C)C)OC(=C)C
InChI
InChI=1S/C14H24O/c1-9(2)15-12-10(3)14(6)7-11(8-14)13(12,4)5/h10-12H,1,7-8H2,2-6H3/t10-,11?,12+,14?/m1/s1
InChIKey
HLLJVYBUFVRJHE-JJMZSNKZSA-N
Compound name
(2S,3S)-1,2,4,4-tetramethyl-3-prop-1-en-2-yloxybicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

208.18271 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.18999 164.9
[M+Na]+ 231.17193 170.8
[M-H]- 207.17543 164.4
[M+NH4]+ 226.21653 186.0
[M+K]+ 247.14587 170.9
[M+H-H2O]+ 191.17997 157.5
[M+HCOO]- 253.18091 175.8
[M+CH3COO]- 267.19656 199.1
[M+Na-2H]- 229.15738 170.8
[M]+ 208.18216 177.3
[M]- 208.18326 177.3
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.