CID 3064906

4-bromo-n-(3-butoxy-2-hydroxypropyl)-n,n-dimethyl-beta-oxobenzeneethanaminium bromide

Structural Information

Molecular Formula
C17H27BrNO3
SMILES
CCCCOCC(C[N+](C)(C)CC(=O)C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C17H27BrNO3/c1-4-5-10-22-13-16(20)11-19(2,3)12-17(21)14-6-8-15(18)9-7-14/h6-9,16,20H,4-5,10-13H2,1-3H3/q+1
InChIKey
QPUNXBWVYHQJHB-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.11743 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12471 181.0
[M+Na]+ 395.10665 182.8
[M+NH4]+ 390.15125 184.6
[M+K]+ 411.08059 183.7
[M-H]- 371.11015 181.8
[M+Na-2H]- 393.09210 182.5
[M]+ 372.11688 180.5
[M]- 372.11798 180.5
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.