CID 2803505

Maybridge4_000523

Structural Information

Molecular Formula

C₁₆H₁₁Cl₂N₃O

SMILES

C1=CC(=CC=C1C(=CC2=CC(=C(C=C2)Cl)Cl)C#N)NC(=O)N

InChI

InChI=1S/C16H11Cl2N3O/c17-14-6-1-10(8-15(14)18)7-12(9-19)11-2-4-13(5-3-11)21-16(20)22/h1-8H,(H3,20,21,22)

InChIKey

CXKLKKJQZBAPFT-UHFFFAOYSA-N

Compound name

[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 331.02792 Da
Monoisotopic Mass: 3.6
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]+	332.035196	183.3
[M+Na]+	354.017138	193.8
[M-H]-	330.020644	187.6
[M+NH4]+	349.061743	196.1
[M+K]+	369.991078	185.0
[M+H-H2O]+	314.025180	171.0
[M+HCOO]-	376.026121	194.5
[M+CH3COO]-	390.041771	219.8
[M+Na-2H]-	352.002586	183.0
[M]+	331.02737142	178.8
[M]-	331.02846858	178.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.