CID 94531

Benzyldimethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium chloride

Structural Information

Molecular Formula
C15H22NO2
SMILES
CC(=C)C(=O)OCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C15H22NO2/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14/h5-9H,1,10-12H2,2-4H3/q+1
InChIKey
ILWNQJSSTDJSJX-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1973
Patents

248.16505 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.172326 158.3
[M+Na]+ 271.154268 163.2
[M-H]- 247.157774 162.9
[M+NH4]+ 266.198873 175.8
[M+K]+ 287.128208 156.1
[M+H-H2O]+ 231.162310 154.6
[M+HCOO]- 293.163251 180.3
[M+CH3COO]- 307.178901 193.4
[M+Na-2H]- 269.139716 164.8
[M]+ 248.16450142 159.4
[M]- 248.16559858 159.4
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

patents stripe