CID 3064915

106008-05-3

Structural Information

Molecular Formula
C18H23BrNO4
SMILES
C[N+](C)(CC(COCC1=CC=CO1)O)CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H23BrNO4/c1-20(2,11-18(22)14-5-7-15(19)8-6-14)10-16(21)12-23-13-17-4-3-9-24-17/h3-9,16,21H,10-13H2,1-2H3/q+1
InChIKey
CEVYQZWMADOJNB-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl]-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08105 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08833 192.0
[M+Na]+ 419.07027 199.0
[M-H]- 395.07377 201.1
[M+NH4]+ 414.11487 206.6
[M+K]+ 435.04421 184.3
[M+H-H2O]+ 379.07831 192.6
[M+HCOO]- 441.07925 210.0
[M+CH3COO]- 455.09490 210.7
[M+Na-2H]- 417.05572 197.3
[M]+ 396.08050 213.3
[M]- 396.08160 213.3
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.