CID 205303

1-(beta-sec-butoxyphenethyl)pyridinium bromide

Structural Information

Molecular Formula
C17H22NO
SMILES
CCC(C)OC(C[N+]1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C17H22NO/c1-3-15(2)19-17(16-10-6-4-7-11-16)14-18-12-8-5-9-13-18/h4-13,15,17H,3,14H2,1-2H3/q+1
InChIKey
IHHRMNOAFCHGGG-UHFFFAOYSA-N
Compound name
1-(2-butan-2-yloxy-2-phenylethyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.17014 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17742 164.9
[M+Na]+ 279.15936 169.4
[M-H]- 255.16286 169.6
[M+NH4]+ 274.20396 179.5
[M+K]+ 295.13330 160.6
[M+H-H2O]+ 239.16740 158.8
[M+HCOO]- 301.16834 184.8
[M+CH3COO]- 315.18399 190.8
[M+Na-2H]- 277.14481 171.0
[M]+ 256.16959 164.4
[M]- 256.17069 164.4
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.