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]+ 279.174816 165.9
[M+Na]+ 301.156758 174.1
[M-H]- 277.160264 170.3
[M+NH4]+ 296.201363 189.0
[M+K]+ 317.130698 162.3
[M+H-H2O]+ 261.164800 162.2
[M+HCOO]- 323.165741 177.5
[M+CH3COO]- 337.181391 193.6
[M+Na-2H]- 299.142206 171.0
[M]+ 278.16699142 164.2
[M]- 278.16808858 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.