CID 992

Pentachlorophenol

Structural Information

Molecular Formula

SMILES

C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O

InChI

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChIKey

IZUPBVBPLAPZRR-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentachlorophenol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2562
References: 88352
Patents: 263.84702 Da
Monoisotopic Mass: 5.1
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]+	264.85430	145.0
[M+Na]+	286.83624	156.4
[M-H]-	262.83974	143.1
[M+NH4]+	281.88084	161.5
[M+K]+	302.81018	150.8
[M+H-H2O]+	246.84428	144.3
[M+HCOO]-	308.84522	142.6
[M+CH3COO]-	322.86087	195.0
[M+Na-2H]-	284.82169	145.3
[M]+	263.84647	144.9
[M]-	263.84757	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe