CID 210518

1-(p-isopropyl-beta-(pentyloxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C21H30NO
SMILES
CCCCCOC(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C21H30NO/c1-4-5-9-16-23-21(17-22-14-7-6-8-15-22)20-12-10-19(11-13-20)18(2)3/h6-8,10-15,18,21H,4-5,9,16-17H2,1-3H3/q+1
InChIKey
MXNWLSMTXWYZHQ-UHFFFAOYSA-N
Compound name
1-[2-pentoxy-2-(4-propan-2-ylphenyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23273 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.24001 183.3
[M+Na]+ 335.22195 186.9
[M-H]- 311.22545 187.6
[M+NH4]+ 330.26655 195.9
[M+K]+ 351.19589 177.2
[M+H-H2O]+ 295.22999 176.5
[M+HCOO]- 357.23093 201.7
[M+CH3COO]- 371.24658 203.7
[M+Na-2H]- 333.20740 186.4
[M]+ 312.23218 184.5
[M]- 312.23328 184.5
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.