CID 87117

Methyl 4-hydroxycyclohexanecarboxylate

Structural Information

Molecular Formula
C8H14O3
SMILES
COC(=O)C1CCC(CC1)O
InChI
InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3
InChIKey
HYDYVXROZHFTGB-UHFFFAOYSA-N
Compound name
methyl 4-hydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

877
Patents

158.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 133.5
[M+Na]+ 181.08352 138.8
[M-H]- 157.08702 135.2
[M+NH4]+ 176.12812 153.6
[M+K]+ 197.05746 138.3
[M+H-H2O]+ 141.09156 128.4
[M+HCOO]- 203.09250 152.4
[M+CH3COO]- 217.10815 173.3
[M+Na-2H]- 179.06897 136.9
[M]+ 158.09375 130.2
[M]- 158.09485 130.2
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