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

75
Patents

166.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.14305 136.0
[M+Na]+ 189.12499 146.5
[M-H]- 165.12849 138.1
[M+NH4]+ 184.16959 158.1
[M+K]+ 205.09893 141.5
[M+H-H2O]+ 149.13303 127.4
[M+HCOO]- 211.13397 149.7
[M+CH3COO]- 225.14962 186.3
[M+Na-2H]- 187.11044 140.6
[M]+ 166.13522 128.3
[M]- 166.13632 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