CID 170993

Methyl 4-methylcyclohexanecarboxylate

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CCC(CC1)C(=O)OC
InChI
InChI=1S/C9H16O2/c1-7-3-5-8(6-4-7)9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKey
QJMSVBUMBNELCF-UHFFFAOYSA-N
Compound name
methyl 4-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

403
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

literature stripe

Patent stripe

patents stripe