CID 524314

Benzene, 1-butyl-4-chloro-

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

CCCCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3

InChIKey

SKNUPXIXICTRJE-UHFFFAOYSA-N

Compound name

1-butyl-4-chlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1678
Patents: 168.07057 Da
Monoisotopic Mass: 4.4
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]+	169.07785	133.9
[M+Na]+	191.05979	142.6
[M-H]-	167.06329	137.4
[M+NH4]+	186.10439	155.7
[M+K]+	207.03373	138.6
[M+H-H2O]+	151.06783	129.3
[M+HCOO]-	213.06877	153.5
[M+CH3COO]-	227.08442	179.5
[M+Na-2H]-	189.04524	140.5
[M]+	168.07002	136.5
[M]-	168.07112	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe