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]+ 197.11722 143.8
[M+Na]+ 219.09916 152.2
[M-H]- 195.10266 144.8
[M+NH4]+ 214.14376 162.3
[M+K]+ 235.07310 148.4
[M+H-H2O]+ 179.10720 133.6
[M+HCOO]- 241.10814 156.9
[M+CH3COO]- 255.12379 188.5
[M+Na-2H]- 217.08461 146.5
[M]+ 196.10939 136.5
[M]- 196.11049 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