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

156
Patents

313.1 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.107276 174.6
[M+Na]+ 336.089218 183.6
[M-H]- 312.092724 178.2
[M+NH4]+ 331.133823 193.3
[M+K]+ 352.063158 176.8
[M+H-H2O]+ 296.097260 168.6
[M+HCOO]- 358.098201 181.9
[M+CH3COO]- 372.113851 185.1
[M+Na-2H]- 334.074666 173.7
[M]+ 313.09945142 177.0
[M]- 313.10054858 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

literature stripe

Patent stripe

patents stripe