CID 85870

1-ethynyl-2-methylcyclohexan-1-ol

Structural Information

Molecular Formula
C9H14O
SMILES
CC1CCCCC1(C#C)O
InChI
InChI=1S/C9H14O/c1-3-9(10)7-5-4-6-8(9)2/h1,8,10H,4-7H2,2H3
InChIKey
PMCQAVDMFZFUEH-UHFFFAOYSA-N
Compound name
1-ethynyl-2-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

138.10446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 130.1
[M+Na]+ 161.09368 139.3
[M-H]- 137.09718 131.4
[M+NH4]+ 156.13828 150.9
[M+K]+ 177.06762 135.0
[M+H-H2O]+ 121.10172 120.4
[M+HCOO]- 183.10266 144.2
[M+CH3COO]- 197.11831 180.1
[M+Na-2H]- 159.07913 134.9
[M]+ 138.10391 120.8
[M]- 138.10501 120.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe