CID 96883

81012-95-5

Structural Information

Molecular Formula

C₁₆H₁₂Cl₅NO

SMILES

CC(=O)NC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H12Cl5NO/c1-10(23)22-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3,(H,22,23)

InChIKey

MCSLBZGLEIGWTI-UHFFFAOYSA-N

Compound name

N-[2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 229
Patents: 408.93616 Da
Monoisotopic Mass: 5.7
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]+	409.94344	188.5
[M+Na]+	431.92538	195.7
[M-H]-	407.92888	189.7
[M+NH4]+	426.96998	199.5
[M+K]+	447.89932	189.2
[M+H-H2O]+	391.93342	183.8
[M+HCOO]-	453.93436	183.3
[M+CH3COO]-	467.95001	219.7
[M+Na-2H]-	429.91083	188.7
[M]+	408.93561	189.0
[M]-	408.93671	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe