CID 6056

3-propylaniline

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CCCC1=CC(=CC=C1)N

InChI

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

InChIKey

IPWGAPCYYMTTLT-UHFFFAOYSA-N

Compound name

3-propylaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1894
Patents: 135.1048 Da
Monoisotopic Mass: 2.4
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]+	136.112076	127.9
[M+Na]+	158.094018	135.5
[M-H]-	134.097524	131.3
[M+NH4]+	153.138623	149.6
[M+K]+	174.067958	133.2
[M+H-H2O]+	118.102060	122.5
[M+HCOO]-	180.103001	153.0
[M+CH3COO]-	194.118651	176.6
[M+Na-2H]-	156.079466	134.8
[M]+	135.10425142	126.5
[M]-	135.10534858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe