CID 9719

Halocarban

Structural Information

Molecular Formula

C₁₄H₉Cl₂F₃N₂O

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl

InChI

InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)

InChIKey

ZFSXZJXLKAJIGS-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 52
References: 4390
Patents: 348.0044 Da
Monoisotopic Mass: 5.3
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]+	349.01168	170.9
[M+Na]+	370.99362	180.6
[M-H]-	346.99712	173.5
[M+NH4]+	366.03822	185.2
[M+K]+	386.96756	173.1
[M+H-H2O]+	331.00166	162.6
[M+HCOO]-	393.00260	182.5
[M+CH3COO]-	407.01825	211.8
[M+Na-2H]-	368.97907	174.0
[M]+	348.00385	169.8
[M]-	348.00495	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe