CID 30774

21727-09-3

Structural Information

Molecular Formula

C₈H₂Cl₅NO

SMILES

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

InChI

InChI=1S/C8H2Cl5NO/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h2,15H

InChIKey

SMARLDCRQUMZJR-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(2,3,4,5,6-pentachlorophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 233
Patents: 302.8579 Da
Monoisotopic Mass: 4.2
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]+	303.86518	156.4
[M+Na]+	325.84712	169.3
[M-H]-	301.85062	155.2
[M+NH4]+	320.89172	170.4
[M+K]+	341.82106	162.6
[M+H-H2O]+	285.85516	150.2
[M+HCOO]-	347.85610	152.6
[M+CH3COO]-	361.87175	211.3
[M+Na-2H]-	323.83257	155.2
[M]+	302.85735	152.6
[M]-	302.85845	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe