CID 56044

(m-bromobenzyl)guanidine

Structural Information

Molecular Formula

C₈H₁₀BrN₃

SMILES

C1=CC(=CC(=C1)Br)CN=C(N)N

InChI

InChI=1S/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

InChIKey

NQAHHMUBLBQHKO-UHFFFAOYSA-N

Compound name

2-[(3-bromophenyl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 20
Patents: 227.00581 Da
Monoisotopic Mass: 1.3
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]+	228.01309	141.2
[M+Na]+	249.99503	150.7
[M-H]-	225.99853	147.6
[M+NH4]+	245.03963	161.9
[M+K]+	265.96897	139.0
[M+H-H2O]+	210.00307	139.0
[M+HCOO]-	272.00401	165.5
[M+CH3COO]-	286.01966	194.5
[M+Na-2H]-	247.98048	147.8
[M]+	227.00526	155.7
[M]-	227.00636	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe