CID 205349

1-(beta-butoxy-p-octylphenethyl)pyridinium bromide

Structural Information

Molecular Formula
C25H38NO
SMILES
CCCCCCCCC1=CC=C(C=C1)C(C[N+]2=CC=CC=C2)OCCCC
InChI
InChI=1S/C25H38NO/c1-3-5-7-8-9-11-14-23-15-17-24(18-16-23)25(27-21-6-4-2)22-26-19-12-10-13-20-26/h10,12-13,15-20,25H,3-9,11,14,21-22H2,1-2H3/q+1
InChIKey
BYHINAGYQODHKS-UHFFFAOYSA-N
Compound name
1-[2-butoxy-2-(4-octylphenyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.29535 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.30263 202.1
[M+Na]+ 391.28457 204.1
[M-H]- 367.28807 205.3
[M+NH4]+ 386.32917 212.3
[M+K]+ 407.25851 192.9
[M+H-H2O]+ 351.29261 194.1
[M+HCOO]- 413.29355 220.0
[M+CH3COO]- 427.30920 214.8
[M+Na-2H]- 389.27002 204.0
[M]+ 368.29480 205.2
[M]- 368.29590 205.2
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.