CID 170247

39807-19-7

Structural Information

Molecular Formula

C₁₂H₁₂Cl₂N₂O₃

SMILES

CC(C)(C)C1=NN(C(=O)O1)C2=CC(=C(C=C2Cl)Cl)O

InChI

InChI=1S/C12H12Cl2N2O3/c1-12(2,3)10-15-16(11(18)19-10)8-5-9(17)7(14)4-6(8)13/h4-5,17H,1-3H3

InChIKey

YQENSQLEOLRRBD-UHFFFAOYSA-N

Compound name

5-tert-butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 302.0225 Da
Monoisotopic Mass: 3.7
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]+	303.02978	164.2
[M+Na]+	325.01172	179.1
[M+NH4]+	320.05632	170.7
[M+K]+	340.98566	175.3
[M-H]-	301.01522	166.2
[M+Na-2H]-	322.99717	169.6
[M]+	302.02195	167.5
[M]-	302.02305	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe