CID 4027798

1630984-18-7

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC1=CC(=CC=C1)C(C)N

InChI

InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3

InChIKey

HIJMHAFOUAKOMS-UHFFFAOYSA-N

Compound name

1-(3-methylphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 310
Patents: 135.1048 Da
Monoisotopic Mass: 1.5
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]+	136.11208	128.5
[M+Na]+	158.09402	135.8
[M-H]-	134.09752	132.0
[M+NH4]+	153.13862	150.1
[M+K]+	174.06796	134.0
[M+H-H2O]+	118.10206	123.1
[M+HCOO]-	180.10300	152.5
[M+CH3COO]-	194.11865	177.4
[M+Na-2H]-	156.07947	134.1
[M]+	135.10425	126.4
[M]-	135.10535	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe