CID 210514

1-(beta-sec-butoxy-p-chlorophenethyl)pyridinium bromide

Structural Information

Molecular Formula
C17H21ClNO
SMILES
CCC(C)OC(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H21ClNO/c1-3-14(2)20-17(13-19-11-5-4-6-12-19)15-7-9-16(18)10-8-15/h4-12,14,17H,3,13H2,1-2H3/q+1
InChIKey
OEECGRKEUOSKGG-UHFFFAOYSA-N
Compound name
1-[2-butan-2-yloxy-2-(4-chlorophenyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13116 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13844 169.8
[M+Na]+ 313.12038 175.8
[M-H]- 289.12388 174.5
[M+NH4]+ 308.16498 184.2
[M+K]+ 329.09432 165.4
[M+H-H2O]+ 273.12842 164.4
[M+HCOO]- 335.12936 185.0
[M+CH3COO]- 349.14501 195.6
[M+Na-2H]- 311.10583 174.7
[M]+ 290.13061 171.9
[M]- 290.13171 171.9
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.