CID 113422

97862-07-2

Structural Information

Molecular Formula
C17H32O2
SMILES
CC(C)C1CCC(CC1)C(C)(C)CC(C)OC(=O)C
InChI
InChI=1S/C17H32O2/c1-12(2)15-7-9-16(10-8-15)17(5,6)11-13(3)19-14(4)18/h12-13,15-16H,7-11H2,1-6H3
InChIKey
XCNNCSRLOKMMQZ-UHFFFAOYSA-N
Compound name
[4-methyl-4-(4-propan-2-ylcyclohexyl)pentan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.247506 168.7
[M+Na]+ 291.229448 170.7
[M-H]- 267.232954 170.7
[M+NH4]+ 286.274053 185.2
[M+K]+ 307.203388 169.9
[M+H-H2O]+ 251.237490 163.1
[M+HCOO]- 313.238431 182.4
[M+CH3COO]- 327.254081 203.2
[M+Na-2H]- 289.214896 166.4
[M]+ 268.23968142 167.5
[M]- 268.24077858 167.5
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.