CID 4249750

301816-67-1

Structural Information

Molecular Formula

C₁₆H₁₄Cl₃N₃O₃

SMILES

C1=CC=C(C=C1)CC(=O)NC(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-12-6-8-13(9-7-12)22(24)25)21-14(23)10-11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,21,23)

InChIKey

OJYCRKQVGIMMPV-UHFFFAOYSA-N

Compound name

2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 401.01007 Da
Monoisotopic Mass: 5.2
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]+	402.017346	188.5
[M+Na]+	423.999288	192.0
[M-H]-	400.002794	192.1
[M+NH4]+	419.043893	198.6
[M+K]+	439.973228	182.6
[M+H-H2O]+	384.007330	187.3
[M+HCOO]-	446.008271	197.0
[M+CH3COO]-	460.023921	214.3
[M+Na-2H]-	421.984736	192.5
[M]+	401.00952142	189.3
[M]-	401.01061858	189.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.