CID 93761

4-tert-butylcyclohexyl phenylacetate

Structural Information

Molecular Formula
C18H26O2
SMILES
CC(C)(C)C1CCC(CC1)OC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C18H26O2/c1-18(2,3)15-9-11-16(12-10-15)20-17(19)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
BIJPZGIOMHKTGP-UHFFFAOYSA-N
Compound name
(4-tert-butylcyclohexyl) 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 167.6
[M+Na]+ 297.182488 170.9
[M-H]- 273.185994 172.9
[M+NH4]+ 292.227093 183.5
[M+K]+ 313.156428 168.2
[M+H-H2O]+ 257.190530 160.4
[M+HCOO]- 319.191471 184.4
[M+CH3COO]- 333.207121 199.3
[M+Na-2H]- 295.167936 169.4
[M]+ 274.19272142 165.1
[M]- 274.19381858 165.1
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.