CID 54280

4-guanidinomethylquinaldine hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₄N₄

SMILES

CC1=NC2=CC=CC=C2C(=C1)CN=C(N)N

InChI

InChI=1S/C12H14N4/c1-8-6-9(7-15-12(13)14)10-4-2-3-5-11(10)16-8/h2-6H,7H2,1H3,(H4,13,14,15)

InChIKey

IDCBTGRAIUUGTR-UHFFFAOYSA-N

Compound name

2-[(2-methylquinolin-4-yl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.12184 Da
Monoisotopic Mass: 1.0
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]+	215.129116	147.1
[M+Na]+	237.111058	154.7
[M-H]-	213.114564	151.0
[M+NH4]+	232.155663	165.1
[M+K]+	253.084998	151.1
[M+H-H2O]+	197.119100	139.4
[M+HCOO]-	259.120041	171.9
[M+CH3COO]-	273.135691	198.3
[M+Na-2H]-	235.096506	154.1
[M]+	214.12129142	144.6
[M]-	214.12238858	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.