CID 87205564

2411251-87-9

Structural Information

Molecular Formula
C11H16O3
SMILES
CCOC(=O)C1CCC(CC1)(C#C)O
InChI
InChI=1S/C11H16O3/c1-3-11(13)7-5-9(6-8-11)10(12)14-4-2/h1,9,13H,4-8H2,2H3
InChIKey
XSBUERWWCICHDP-UHFFFAOYSA-N
Compound name
ethyl 4-ethynyl-4-hydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

196.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 143.8
[M+Na]+ 219.099158 152.2
[M-H]- 195.102664 144.8
[M+NH4]+ 214.143763 162.3
[M+K]+ 235.073098 148.4
[M+H-H2O]+ 179.107200 133.6
[M+HCOO]- 241.108141 156.9
[M+CH3COO]- 255.123791 188.5
[M+Na-2H]- 217.084606 146.5
[M]+ 196.10939142 136.5
[M]- 196.11048858 136.5
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