CID 10381819

Cilobamine

Structural Information

Molecular Formula
C17H23Cl2NO
SMILES
CC(C)N[C@@H]1C2CCC([C@]1(C3=CC(=C(C=C3)Cl)Cl)O)CC2
InChI
InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m1/s1
InChIKey
MQILJMOEUMZBHK-FIMMUYGNSA-N
Compound name
(2R,3R)-2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

373
Patents

327.11566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12294 175.8
[M+Na]+ 350.10488 181.4
[M-H]- 326.10838 173.7
[M+NH4]+ 345.14948 197.0
[M+K]+ 366.07882 174.9
[M+H-H2O]+ 310.11292 172.1
[M+HCOO]- 372.11386 176.2
[M+CH3COO]- 386.12951 183.8
[M+Na-2H]- 348.09033 181.7
[M]+ 327.11511 178.4
[M]- 327.11621 178.4
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.