CID 589203

Iti-367

Structural Information

Molecular Formula

C₁₆H₁₁F₃N₂O₃

SMILES

COC1=CC=CC=C1C2=NOC(=O)N2C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C16H11F3N2O3/c1-23-13-8-3-2-7-12(13)14-20-24-15(22)21(14)11-6-4-5-10(9-11)16(17,18)19/h2-9H,1H3

InChIKey

LQWTVDHYWXZDHM-UHFFFAOYSA-N

Compound name

3-(2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 336.07217 Da
Monoisotopic Mass: 4.0
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]+	337.07945	172.1
[M+Na]+	359.06139	183.6
[M-H]-	335.06489	177.4
[M+NH4]+	354.10599	183.6
[M+K]+	375.03533	179.5
[M+H-H2O]+	319.06943	160.6
[M+HCOO]-	381.07037	190.2
[M+CH3COO]-	395.08602	207.1
[M+Na-2H]-	357.04684	175.5
[M]+	336.07162	173.0
[M]-	336.07272	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe