CID 212310

(3-benzoylpropyl)(2-hydroxyethyl)dimethylammonium bromide acetate

Structural Information

Molecular Formula
C16H24NO3
SMILES
CC(=O)OCC[N+](C)(C)CCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H24NO3/c1-14(18)20-13-12-17(2,3)11-7-10-16(19)15-8-5-4-6-9-15/h4-6,8-9H,7,10-13H2,1-3H3/q+1
InChIKey
LYYWRLWMVBXQPX-UHFFFAOYSA-N
Compound name
2-acetyloxyethyl-dimethyl-(4-oxo-4-phenylbutyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.17563 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18291 166.6
[M+Na]+ 301.16485 170.9
[M-H]- 277.16835 171.0
[M+NH4]+ 296.20945 182.8
[M+K]+ 317.13879 164.1
[M+H-H2O]+ 261.17289 162.4
[M+HCOO]- 323.17383 188.4
[M+CH3COO]- 337.18948 198.4
[M+Na-2H]- 299.15030 172.6
[M]+ 278.17508 169.5
[M]- 278.17618 169.5
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.