CID 2431

Bretylium

Structural Information

Molecular Formula

C₁₁H₁₇BrN

SMILES

CC[N+](C)(C)CC1=CC=CC=C1Br

InChI

InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1

InChIKey

AAQOQKQBGPPFNS-UHFFFAOYSA-N

Compound name

(2-bromophenyl)methyl-ethyl-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 634
References: 8871
Patents: 242.05444 Da
Monoisotopic Mass: 2.8
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]+	243.061716	148.0
[M+Na]+	265.043658	158.7
[M-H]-	241.047164	155.8
[M+NH4]+	260.088263	170.0
[M+K]+	281.017598	143.0
[M+H-H2O]+	225.051700	150.6
[M+HCOO]-	287.052641	169.8
[M+CH3COO]-	301.068291	190.0
[M+Na-2H]-	263.029106	158.6
[M]+	242.05389142	166.9
[M]-	242.05498858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe