CID 3074693

N,n'-bis((3-fluorophenyl)phenylmethyl)urea

Structural Information

Molecular Formula

C₂₇H₂₂F₂N₂O

SMILES

C1=CC=C(C=C1)C(C2=CC(=CC=C2)F)NC(=O)NC(C3=CC=CC=C3)C4=CC(=CC=C4)F

InChI

InChI=1S/C27H22F2N2O/c28-23-15-7-13-21(17-23)25(19-9-3-1-4-10-19)30-27(32)31-26(20-11-5-2-6-12-20)22-14-8-16-24(29)18-22/h1-18,25-26H,(H2,30,31,32)

InChIKey

HOFKOZBBHXEODO-UHFFFAOYSA-N

Compound name

1,3-bis[(3-fluorophenyl)-phenylmethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 428.17 Da
Monoisotopic Mass: 5.9
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]+	429.177276	203.3
[M+Na]+	451.159218	206.1
[M-H]-	427.162724	211.9
[M+NH4]+	446.203823	210.5
[M+K]+	467.133158	198.9
[M+H-H2O]+	411.167260	189.8
[M+HCOO]-	473.168201	222.6
[M+CH3COO]-	487.183851	210.2
[M+Na-2H]-	449.144666	204.0
[M]+	428.16945142	197.5
[M]-	428.17054858	197.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.