CID 3957614

141399-15-7

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

CCCCC1=CC=C(C=C1)[N+]#[C-]

InChI

InChI=1S/C11H13N/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6-9H,3-5H2,1H3

InChIKey

JAWVCUNWTMNOOS-UHFFFAOYSA-N

Compound name

1-butyl-4-isocyanobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 159.1048 Da
Monoisotopic Mass: 3.4
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]+	160.112076	140.2
[M+Na]+	182.094018	149.6
[M-H]-	158.097524	142.2
[M+NH4]+	177.138623	158.5
[M+K]+	198.067958	141.1
[M+H-H2O]+	142.102060	132.9
[M+HCOO]-	204.103001	159.7
[M+CH3COO]-	218.118651	183.9
[M+Na-2H]-	180.079466	146.8
[M]+	159.10425142	133.0
[M]-	159.10534858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe