CID 44030

Bicyclo(2.2.2)octane-2-methylamine, 3-(p-bromophenyl)-n,n-dimethyl-, hydrochloride, (z)-

Structural Information

Molecular Formula
C17H24BrN
SMILES
CN(C)C[C@H]1[C@H](C2CCC1CC2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H24BrN/c1-19(2)11-16-12-3-5-13(6-4-12)17(16)14-7-9-15(18)10-8-14/h7-10,12-13,16-17H,3-6,11H2,1-2H3/t12?,13?,16-,17-/m1/s1
InChIKey
SCMROGTUBYYZAI-DNDXXGFKSA-N
Compound name
1-[(2R,3S)-3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

321.10922 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11650 173.1
[M+Na]+ 344.09844 178.5
[M-H]- 320.10194 176.1
[M+NH4]+ 339.14304 195.3
[M+K]+ 360.07238 168.1
[M+H-H2O]+ 304.10648 172.2
[M+HCOO]- 366.10742 183.2
[M+CH3COO]- 380.12307 183.5
[M+Na-2H]- 342.08389 180.5
[M]+ 321.10867 191.0
[M]- 321.10977 191.0
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

patents stripe