CID 205299

1-(p-tert-butyl-beta-(octyloxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C25H38NO
SMILES
CCCCCCCCOC(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C25H38NO/c1-5-6-7-8-9-13-20-27-24(21-26-18-11-10-12-19-26)22-14-16-23(17-15-22)25(2,3)4/h10-12,14-19,24H,5-9,13,20-21H2,1-4H3/q+1
InChIKey
UIZWZTBNNPDFFW-UHFFFAOYSA-N
Compound name
1-[2-(4-tert-butylphenyl)-2-octoxyethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.29535 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.30263 201.6
[M+Na]+ 391.28457 204.3
[M-H]- 367.28807 205.4
[M+NH4]+ 386.32917 212.2
[M+K]+ 407.25851 193.7
[M+H-H2O]+ 351.29261 194.4
[M+HCOO]- 413.29355 218.1
[M+CH3COO]- 427.30920 214.5
[M+Na-2H]- 389.27002 204.7
[M]+ 368.29480 204.3
[M]- 368.29590 204.3
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.