CID 1800613

790-75-0

Structural Information

Molecular Formula

C₁₀H₆ClF₆NO

SMILES

C1=C(C=C(C=C1C(F)(F)F)NC(=O)CCl)C(F)(F)F

InChI

InChI=1S/C10H6ClF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)

InChIKey

LEYIUTOAQOUAFG-UHFFFAOYSA-N

Compound name

N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 74
Patents: 305.0042 Da
Monoisotopic Mass: 4.3
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]+	306.01148	155.2
[M+Na]+	327.99342	165.4
[M-H]-	303.99692	151.6
[M+NH4]+	323.03802	171.0
[M+K]+	343.96736	159.8
[M+H-H2O]+	288.00146	145.6
[M+HCOO]-	350.00240	165.8
[M+CH3COO]-	364.01805	202.8
[M+Na-2H]-	325.97887	158.1
[M]+	305.00365	149.1
[M]-	305.00475	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe