CID 174812

90842-58-3

Structural Information

Molecular Formula

C₁₀H₉Cl₅O

SMILES

CCCCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C10H9Cl5O/c1-2-3-4-16-10-8(14)6(12)5(11)7(13)9(10)15/h2-4H2,1H3

InChIKey

WZEKHHYDVVXEED-UHFFFAOYSA-N

Compound name

1-butoxy-2,3,4,5,6-pentachlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 319.9096 Da
Monoisotopic Mass: 6.3
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]+	320.916876	162.5
[M+Na]+	342.898818	172.8
[M-H]-	318.902324	161.2
[M+NH4]+	337.943423	177.7
[M+K]+	358.872758	167.1
[M+H-H2O]+	302.906860	160.4
[M+HCOO]-	364.907801	160.2
[M+CH3COO]-	378.923451	207.5
[M+Na-2H]-	340.884266	161.1
[M]+	319.90905142	165.3
[M]-	319.91014858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe