CID 85316

2-hydroxyethyl cyclohexanecarboxylate

Structural Information

Molecular Formula
C9H16O3
SMILES
C1CCC(CC1)C(=O)OCCO
InChI
InChI=1S/C9H16O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h8,10H,1-7H2
InChIKey
HNBNKZUJQWPLIO-UHFFFAOYSA-N
Compound name
2-hydroxyethyl cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

45
Patents

172.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.9
[M+Na]+ 195.099158 142.7
[M-H]- 171.102664 139.9
[M+NH4]+ 190.143763 158.0
[M+K]+ 211.073098 142.0
[M+H-H2O]+ 155.107200 133.2
[M+HCOO]- 217.108141 157.4
[M+CH3COO]- 231.123791 175.1
[M+Na-2H]- 193.084606 142.3
[M]+ 172.10939142 135.5
[M]- 172.11048858 135.5
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