CID 3073716

Carbamic acid, (2-(octyloxy)phenyl)-, 1-azabicyclo(2.2.2)oct-3-yl ester, monohydrochloride

Structural Information

Molecular Formula
C22H34N2O3
SMILES
CCCCCCCCOC1=CC=CC=C1NC(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C22H34N2O3/c1-2-3-4-5-6-9-16-26-20-11-8-7-10-19(20)23-22(25)27-21-17-24-14-12-18(21)13-15-24/h7-8,10-11,18,21H,2-6,9,12-17H2,1H3,(H,23,25)
InChIKey
ZAGDOVQZHVZYDN-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl N-(2-octoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.25696 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.264236 190.6
[M+Na]+ 397.246178 189.7
[M-H]- 373.249684 186.9
[M+NH4]+ 392.290783 204.9
[M+K]+ 413.220118 186.3
[M+H-H2O]+ 357.254220 181.8
[M+HCOO]- 419.255161 199.0
[M+CH3COO]- 433.270811 225.0
[M+Na-2H]- 395.231626 196.7
[M]+ 374.25641142 194.3
[M]- 374.25750858 194.3
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.