CID 136250

403-96-3

Structural Information

Molecular Formula

C₁₅H₁₀F₆N₂O

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15H10F6N2O/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23-12-6-2-4-10(8-12)15(19,20)21/h1-8H,(H2,22,23,24)

InChIKey

ASUCRFVOBIZQSN-UHFFFAOYSA-N

Compound name

1,3-bis[3-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 348.06973 Da
Monoisotopic Mass: 4.8
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]+	349.07701	172.5
[M+Na]+	371.05895	180.3
[M-H]-	347.06245	171.7
[M+NH4]+	366.10355	184.9
[M+K]+	387.03289	174.9
[M+H-H2O]+	331.06699	159.9
[M+HCOO]-	393.06793	188.2
[M+CH3COO]-	407.08358	214.0
[M+Na-2H]-	369.04440	176.0
[M]+	348.06918	163.0
[M]-	348.07028	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe