CID 416910

Nsc83396

Structural Information

Molecular Formula
C15H18ClNO3
SMILES
C1CN2CCC1C(C2)OC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H18ClNO3/c16-12-1-3-13(4-2-12)19-10-15(18)20-14-9-17-7-5-11(14)6-8-17/h1-4,11,14H,5-10H2
InChIKey
AKGAGURKPAIOPS-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.09753 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10481 163.0
[M+Na]+ 318.08675 167.1
[M-H]- 294.09025 161.0
[M+NH4]+ 313.13135 181.9
[M+K]+ 334.06069 163.5
[M+H-H2O]+ 278.09479 156.6
[M+HCOO]- 340.09573 168.6
[M+CH3COO]- 354.11138 171.8
[M+Na-2H]- 316.07220 171.6
[M]+ 295.09698 167.6
[M]- 295.09808 167.6
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.