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
2
Annotation Hits

1
References

377
Patents

327.11566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.122936 175.8
[M+Na]+ 350.104878 181.4
[M-H]- 326.108384 173.7
[M+NH4]+ 345.149483 197.0
[M+K]+ 366.078818 174.9
[M+H-H2O]+ 310.112920 172.1
[M+HCOO]- 372.113861 176.2
[M+CH3COO]- 386.129511 183.8
[M+Na-2H]- 348.090326 181.7
[M]+ 327.11511142 178.4
[M]- 327.11620858 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

literature stripe

Patent stripe

patents stripe