CID 93868

(-)-menthyl benzoate

Structural Information

Molecular Formula

C₁₇H₂₄O₂

SMILES

CC1CCC(C(C1)OC(=O)C2=CC=CC=C2)C(C)C

InChI

InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3

InChIKey

TTYVYRHNIVBWCB-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 234
Patents: 260.17764 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.184916	162.9
[M+Na]+	283.166858	166.7
[M-H]-	259.170364	168.6
[M+NH4]+	278.211463	179.4
[M+K]+	299.140798	164.3
[M+H-H2O]+	243.174900	155.6
[M+HCOO]-	305.175841	180.6
[M+CH3COO]-	319.191491	198.6
[M+Na-2H]-	281.152306	162.6
[M]+	260.17709142	160.4
[M]-	260.17818858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe