CID 66693791

Schembl463064

Structural Information

Molecular Formula

C₆H₅Cl₃N₂O₃

SMILES

CCOC(=O)C1=NOC(=N1)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H5Cl3N2O3/c1-2-13-4(12)3-10-5(14-11-3)6(7,8)9/h2H2,1H3

InChIKey

FCWWEISVDXDJAE-UHFFFAOYSA-N

Compound name

ethyl 5-(trichloromethyl)-1,2,4-oxadiazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 257.93658 Da
Monoisotopic Mass: 2.4
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]+	258.94386	147.5
[M+Na]+	280.92580	157.9
[M-H]-	256.92930	147.9
[M+NH4]+	275.97040	163.4
[M+K]+	296.89974	155.2
[M+H-H2O]+	240.93384	142.3
[M+HCOO]-	302.93478	152.9
[M+CH3COO]-	316.95043	188.0
[M+Na-2H]-	278.91125	152.0
[M]+	257.93603	153.2
[M]-	257.93713	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe