CID 20691945

1036648-53-9

Structural Information

Molecular Formula

C₄H₃F₃N₂O

SMILES

CC1=NN=C(O1)C(F)(F)F

InChI

InChI=1S/C4H3F3N2O/c1-2-8-9-3(10-2)4(5,6)7/h1H3

InChIKey

OGOVYAPJJIMAHU-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 152.01974 Da
Monoisotopic Mass: 1.1
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]+	153.02702	121.7
[M+Na]+	175.00896	132.8
[M-H]-	151.01246	120.2
[M+NH4]+	170.05356	141.0
[M+K]+	190.98290	132.8
[M+H-H2O]+	135.01700	113.4
[M+HCOO]-	197.01794	140.6
[M+CH3COO]-	211.03359	172.8
[M+Na-2H]-	172.99441	129.3
[M]+	152.01919	119.8
[M]-	152.02029	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe