CID 80699009

1-ethynyl-3,3-dimethylcyclopentan-1-ol

Structural Information

Molecular Formula
C9H14O
SMILES
CC1(CCC(C1)(C#C)O)C
InChI
InChI=1S/C9H14O/c1-4-9(10)6-5-8(2,3)7-9/h1,10H,5-7H2,2-3H3
InChIKey
GPBVFSQFCPVINT-UHFFFAOYSA-N
Compound name
1-ethynyl-3,3-dimethylcyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

138.10446 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 130.2
[M+Na]+ 161.093678 141.5
[M-H]- 137.097184 132.2
[M+NH4]+ 156.138283 154.6
[M+K]+ 177.067618 136.4
[M+H-H2O]+ 121.101720 121.5
[M+HCOO]- 183.102661 146.3
[M+CH3COO]- 197.118311 179.7
[M+Na-2H]- 159.079126 135.1
[M]+ 138.10391142 123.2
[M]- 138.10500858 123.2
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

patents stripe