CID 91799283

7605-52-9

Structural Information

Molecular Formula
C9H16O2
SMILES
C[C@H]1CCC[C@H](C1)C(=O)OC
InChI
InChI=1S/C9H16O2/c1-7-4-3-5-8(6-7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKey
AWZWUAFNPBYDLB-JGVFFNPUSA-N
Compound name
methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

103
Patents

156.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.3
[M+Na]+ 179.10426 139.6
[M-H]- 155.10776 137.3
[M+NH4]+ 174.14886 155.3
[M+K]+ 195.07820 139.4
[M+H-H2O]+ 139.11230 129.0
[M+HCOO]- 201.11324 154.2
[M+CH3COO]- 215.12889 176.9
[M+Na-2H]- 177.08971 137.7
[M]+ 156.11449 131.8
[M]- 156.11559 131.8
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