CID 2756472

73711-52-1

Structural Information

Molecular Formula

C₈H₁₁N₃

SMILES

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

InChI

InChI=1S/C8H11N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H3,10,11)

InChIKey

IXEKVJHHZCSSAI-UHFFFAOYSA-N

Compound name

3-(aminomethyl)benzenecarboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 149.09529 Da
Monoisotopic Mass: -0.2
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]+	150.102566	130.9
[M+Na]+	172.084508	137.2
[M-H]-	148.088014	133.9
[M+NH4]+	167.129113	150.7
[M+K]+	188.058448	134.6
[M+H-H2O]+	132.092550	124.7
[M+HCOO]-	194.093491	156.8
[M+CH3COO]-	208.109141	183.0
[M+Na-2H]-	170.069956	136.4
[M]+	149.09474142	125.2
[M]-	149.09583858	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe