CID 12698499

Methyl 2-(4-hydroxycyclohexyl)acetate

Structural Information

Molecular Formula
C9H16O3
SMILES
COC(=O)CC1CCC(CC1)O
InChI
InChI=1S/C9H16O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8,10H,2-6H2,1H3
InChIKey
FUDUBAPFCNGJJM-UHFFFAOYSA-N
Compound name
methyl 2-(4-hydroxycyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

172.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.1
[M+Na]+ 195.099158 143.0
[M-H]- 171.102664 139.6
[M+NH4]+ 190.143763 157.7
[M+K]+ 211.073098 142.3
[M+H-H2O]+ 155.107200 132.8
[M+HCOO]- 217.108141 156.7
[M+CH3COO]- 231.123791 176.3
[M+Na-2H]- 193.084606 141.0
[M]+ 172.10939142 135.2
[M]- 172.11048858 135.2
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