CID 13550786

2-(but-3-en-1-yl)aniline

Structural Information

Molecular Formula

C₁₀H₁₃N

SMILES

C=CCCC1=CC=CC=C1N

InChI

InChI=1S/C10H13N/c1-2-3-6-9-7-4-5-8-10(9)11/h2,4-5,7-8H,1,3,6,11H2

InChIKey

BFGBXYMLWNNXIB-UHFFFAOYSA-N

Compound name

2-but-3-enylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 147.1048 Da
Monoisotopic Mass: 2.3
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]+	148.112076	131.2
[M+Na]+	170.094018	138.7
[M-H]-	146.097524	134.5
[M+NH4]+	165.138623	152.4
[M+K]+	186.067958	135.5
[M+H-H2O]+	130.102060	125.6
[M+HCOO]-	192.103001	156.1
[M+CH3COO]-	206.118651	178.7
[M+Na-2H]-	168.079466	137.6
[M]+	147.10425142	129.5
[M]-	147.10534858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe