CID 117290

1-ethynyl-2,2,6-trimethylcyclohexanol

Structural Information

Molecular Formula
C11H18O
SMILES
CC1CCCC(C1(C#C)O)(C)C
InChI
InChI=1S/C11H18O/c1-5-11(12)9(2)7-6-8-10(11,3)4/h1,9,12H,6-8H2,2-4H3
InChIKey
PQQOQXUYGRGYEK-UHFFFAOYSA-N
Compound name
1-ethynyl-2,2,6-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

86
Patents

166.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.143046 136.0
[M+Na]+ 189.124988 146.5
[M-H]- 165.128494 138.1
[M+NH4]+ 184.169593 158.1
[M+K]+ 205.098928 141.5
[M+H-H2O]+ 149.133030 127.4
[M+HCOO]- 211.133971 149.7
[M+CH3COO]- 225.149621 186.3
[M+Na-2H]- 187.110436 140.6
[M]+ 166.13522142 128.3
[M]- 166.13631858 128.3
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

patents stripe