CID 431968

17300-02-6

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

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

InChI

InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2

InChIKey

GKXVJHDEWHKBFH-UHFFFAOYSA-N

Compound name

[2-(aminomethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37928
Patents: 136.10005 Da
Monoisotopic Mass: -0.4
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]+	137.10733	127.6
[M+Na]+	159.08927	134.8
[M-H]-	135.09277	130.6
[M+NH4]+	154.13387	148.6
[M+K]+	175.06321	132.3
[M+H-H2O]+	119.09731	121.8
[M+HCOO]-	181.09825	153.3
[M+CH3COO]-	195.11390	177.8
[M+Na-2H]-	157.07472	134.2
[M]+	136.09950	124.1
[M]-	136.10060	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe