CID 166247

72183-75-6

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(C)C1CCCCC1(C)OC(=O)C
InChI
InChI=1S/C13H24O2/c1-5-10(2)12-8-6-7-9-13(12,4)15-11(3)14/h10,12H,5-9H2,1-4H3
InChIKey
NRQHBELEOZLJOJ-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-1-methylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

118
Patents

212.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 151.6
[M+Na]+ 235.16685 156.0
[M-H]- 211.17035 154.3
[M+NH4]+ 230.21145 172.4
[M+K]+ 251.14079 155.5
[M+H-H2O]+ 195.17489 146.8
[M+HCOO]- 257.17583 169.2
[M+CH3COO]- 271.19148 189.4
[M+Na-2H]- 233.15230 152.8
[M]+ 212.17708 150.3
[M]- 212.17818 150.3
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