CID 57442

98780-67-7

Structural Information

Molecular Formula
C17H25ClN
SMILES
CC1(C2CCC1C[N+](C2)(C)CC3=CC=CC=C3Cl)C
InChI
InChI=1S/C17H25ClN/c1-17(2)14-8-9-15(17)12-19(3,11-14)10-13-6-4-5-7-16(13)18/h4-7,14-15H,8-12H2,1-3H3/q+1
InChIKey
MOZGONSVEJGHLA-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)methyl]-3,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.16754 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17482 165.9
[M+Na]+ 301.15676 174.1
[M-H]- 277.16026 170.3
[M+NH4]+ 296.20136 189.0
[M+K]+ 317.13070 162.3
[M+H-H2O]+ 261.16480 162.2
[M+HCOO]- 323.16574 177.5
[M+CH3COO]- 337.18139 193.6
[M+Na-2H]- 299.14221 171.0
[M]+ 278.16699 164.2
[M]- 278.16809 164.2
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.