CID 2744664

Maybridge4_004295

Structural Information

Molecular Formula

C₁₆H₁₀ClF₃N₄O₃

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC(=NO2)C3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C16H10ClF3N4O3/c17-10-2-1-3-11(8-10)21-14(25)23-15-22-13(24-27-15)9-4-6-12(7-5-9)26-16(18,19)20/h1-8H,(H2,21,22,23,24,25)

InChIKey

PXMJEXQDNGWQEX-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 398.03934 Da
Monoisotopic Mass: 5.5
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]+	399.046616	184.8
[M+Na]+	421.028558	193.8
[M-H]-	397.032064	189.6
[M+NH4]+	416.073163	193.6
[M+K]+	437.002498	188.9
[M+H-H2O]+	381.036600	172.7
[M+HCOO]-	443.037541	199.4
[M+CH3COO]-	457.053191	219.2
[M+Na-2H]-	419.014006	188.8
[M]+	398.03879142	185.7
[M]-	398.03988858	185.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.