CID 114450461

80361-43-9

Structural Information

Molecular Formula
C13H24O3
SMILES
CCCCCOC1CCC(CC1)C(=O)OC
InChI
InChI=1S/C13H24O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h11-12H,3-10H2,1-2H3
InChIKey
WTTASQPZGQYWKV-UHFFFAOYSA-N
Compound name
methyl 4-pentoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.179826 155.8
[M+Na]+ 251.161768 159.4
[M-H]- 227.165274 158.0
[M+NH4]+ 246.206373 173.8
[M+K]+ 267.135708 158.6
[M+H-H2O]+ 211.169810 149.5
[M+HCOO]- 273.170751 174.6
[M+CH3COO]- 287.186401 191.0
[M+Na-2H]- 249.147216 157.0
[M]+ 228.17200142 156.2
[M]- 228.17309858 156.2
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

No patent data available for this compound.