CID 48328

1-phenylcyclohexanecarboxylic acid 2-(diethylamino)ethyl ester methiodide

Structural Information

Molecular Formula
C20H32NO2
SMILES
CC[N+](C)(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2
InChI
InChI=1S/C20H32NO2/c1-4-21(3,5-2)16-17-23-19(22)20(14-10-7-11-15-20)18-12-8-6-9-13-18/h6,8-9,12-13H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKey
BKMDQFQLJUNOHX-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.24332 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.25060 180.4
[M+Na]+ 341.23254 182.0
[M-H]- 317.23604 186.6
[M+NH4]+ 336.27714 196.4
[M+K]+ 357.20648 174.2
[M+H-H2O]+ 301.24058 175.3
[M+HCOO]- 363.24152 198.5
[M+CH3COO]- 377.25717 204.9
[M+Na-2H]- 339.21799 186.0
[M]+ 318.24277 178.0
[M]- 318.24387 178.0
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.