CID 43525144

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]aniline

Structural Information

Molecular Formula
C9H6F3N3O
SMILES
C1=CC(=CC=C1C2=NOC(=N2)C(F)(F)F)N
InChI
InChI=1S/C9H6F3N3O/c10-9(11,12)8-14-7(15-16-8)5-1-3-6(13)4-2-5/h1-4H,13H2
InChIKey
PXUUTRRMFPULDM-UHFFFAOYSA-N
Compound name
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

229.0463 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.053576 143.3
[M+Na]+ 252.035518 153.8
[M-H]- 228.039024 144.7
[M+NH4]+ 247.080123 158.8
[M+K]+ 268.009458 151.0
[M+H-H2O]+ 212.043560 133.3
[M+HCOO]- 274.044501 162.5
[M+CH3COO]- 288.060151 188.7
[M+Na-2H]- 250.020966 149.2
[M]+ 229.04575142 139.7
[M]- 229.04684858 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe