CID 4628831

3-aminobenzylamine

Structural Information

Molecular Formula

C₇H₁₀N₂

SMILES

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

InChI

InChI=1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2

InChIKey

ZDBWYUOUYNQZBM-UHFFFAOYSA-N

Compound name

3-(aminomethyl)aniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 6845
Patents: 122.0844 Da
Monoisotopic Mass: -0.3
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]+	123.091676	123.1
[M+Na]+	145.073618	130.6
[M-H]-	121.077124	126.2
[M+NH4]+	140.118223	144.6
[M+K]+	161.047558	128.4
[M+H-H2O]+	105.081660	117.5
[M+HCOO]-	167.082601	149.1
[M+CH3COO]-	181.098251	174.7
[M+Na-2H]-	143.059066	130.2
[M]+	122.08385142	119.1
[M]-	122.08494858	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe