CID 10997945

4-aza-1-azoniabicyclo[2.2.2]octane, 1-(chloromethyl)-, chloride

Structural Information

Molecular Formula
C7H14ClN2
SMILES
C1C[N+]2(CCN1CC2)CCl
InChI
InChI=1S/C7H14ClN2/c8-7-10-4-1-9(2-5-10)3-6-10/h1-7H2/q+1
InChIKey
XXCCIDBYUOUQSL-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

45
Patents

161.08455 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09183 129.0
[M+Na]+ 184.07377 134.6
[M-H]- 160.07727 123.1
[M+NH4]+ 179.11837 154.0
[M+K]+ 200.04771 126.5
[M+H-H2O]+ 144.08181 126.4
[M+HCOO]- 206.08275 134.6
[M+CH3COO]- 220.09840 173.4
[M+Na-2H]- 182.05922 144.4
[M]+ 161.08400 128.6
[M]- 161.08510 128.6
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