CID 68488170

Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, 1-acetate

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC(=O)OC1(CCCCC1)C(CN)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H25NO3/c1-13(19)21-17(10-4-3-5-11-17)16(12-18)14-6-8-15(20-2)9-7-14/h6-9,16H,3-5,10-12,18H2,1-2H3
InChIKey
UVLZCUXEKPYPNB-UHFFFAOYSA-N
Compound name
[1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

291.18344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 171.3
[M+Na]+ 314.172658 174.2
[M-H]- 290.176164 176.2
[M+NH4]+ 309.217263 187.6
[M+K]+ 330.146598 172.3
[M+H-H2O]+ 274.180700 163.9
[M+HCOO]- 336.181641 189.6
[M+CH3COO]- 350.197291 203.4
[M+Na-2H]- 312.158106 172.1
[M]+ 291.18289142 168.4
[M]- 291.18398858 168.4
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