CID 43434

(5-(6-chlorothymyloxy)pentyl)dimethyl(5-bromo-2-furfuryl)ammonium bromide

Structural Information

Molecular Formula

C₂₂H₃₂BrClNO₂

SMILES

CC1=C(C(=C(C=C1)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl

InChI

InChI=1S/C22H32BrClNO2/c1-16(2)19-11-9-17(3)21(24)22(19)26-14-8-6-7-13-25(4,5)15-18-10-12-20(23)27-18/h9-12,16H,6-8,13-15H2,1-5H3/q+1

InChIKey

FHPVXZZSBNNGIZ-UHFFFAOYSA-N

Compound name

(5-bromofuran-2-yl)methyl-[5-(2-chloro-3-methyl-6-propan-2-ylphenoxy)pentyl]-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 456.1305 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.137776	211.8
[M+Na]+	479.119718	221.5
[M-H]-	455.123224	222.2
[M+NH4]+	474.164323	226.8
[M+K]+	495.093658	203.8
[M+H-H2O]+	439.127760	212.7
[M+HCOO]-	501.128701	225.9
[M+CH3COO]-	515.144351	227.2
[M+Na-2H]-	477.105166	213.8
[M]+	456.12995142	237.8
[M]-	456.13104858	237.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.