CID 68470595

Ns-2359

Structural Information

Molecular Formula
C16H21Cl2NO
SMILES
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)COC
InChI
InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1
InChIKey
PGYDXVBZYKQYCS-VPWBDBDCSA-N
Compound name
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

155
Patents

313.1 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10728 174.6
[M+Na]+ 336.08922 183.6
[M-H]- 312.09272 178.2
[M+NH4]+ 331.13382 193.3
[M+K]+ 352.06316 176.8
[M+H-H2O]+ 296.09726 168.6
[M+HCOO]- 358.09820 181.9
[M+CH3COO]- 372.11385 185.1
[M+Na-2H]- 334.07467 173.7
[M]+ 313.09945 177.0
[M]- 313.10055 177.0
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.