CID 52090

73664-77-4

Structural Information

Molecular Formula

C₉H₆Cl₅NO₂

SMILES

C1=CC(=C(C=C1C(=O)NC(C(Cl)(Cl)Cl)O)Cl)Cl

InChI

InChI=1S/C9H6Cl5NO2/c10-5-2-1-4(3-6(5)11)7(16)15-8(17)9(12,13)14/h1-3,8,17H,(H,15,16)

InChIKey

QALFNHFBOXYZQD-UHFFFAOYSA-N

Compound name

3,4-dichloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.88412 Da
Monoisotopic Mass: 4.5
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]+	335.89140	163.7
[M+Na]+	357.87334	171.2
[M-H]-	333.87684	161.6
[M+NH4]+	352.91794	176.9
[M+K]+	373.84728	165.9
[M+H-H2O]+	317.88138	162.2
[M+HCOO]-	379.88232	159.2
[M+CH3COO]-	393.89797	205.5
[M+Na-2H]-	355.85879	163.4
[M]+	334.88357	162.9
[M]-	334.88467	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe