CID 214054

Diethyl(4-hydroxybutyl)methylammonium bromide p-anisate

Structural Information

Molecular Formula
C17H28NO3
SMILES
CC[N+](C)(CC)CCCCOC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C17H28NO3/c1-5-18(3,6-2)13-7-8-14-21-17(19)15-9-11-16(20-4)12-10-15/h9-12H,5-8,13-14H2,1-4H3/q+1
InChIKey
PEYYSKJGQJVUAA-UHFFFAOYSA-N
Compound name
diethyl-[4-(4-methoxybenzoyl)oxybutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.2069 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.21418 172.3
[M+Na]+ 317.19612 177.1
[M-H]- 293.19962 176.8
[M+NH4]+ 312.24072 188.3
[M+K]+ 333.17006 170.2
[M+H-H2O]+ 277.20416 168.0
[M+HCOO]- 339.20510 194.6
[M+CH3COO]- 353.22075 202.8
[M+Na-2H]- 315.18157 178.3
[M]+ 294.20635 177.3
[M]- 294.20745 177.3
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.