CID 15534097

1-[4-(trifluoromethyl)phenyl]-1h-1,2,4-triazol-3-ol

Structural Information

Molecular Formula
C9H6F3N3O
SMILES
C1=CC(=CC=C1C(F)(F)F)N2C=NC(=O)N2
InChI
InChI=1S/C9H6F3N3O/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-8(16)14-15/h1-5H,(H,14,16)
InChIKey
OUGYZOFPWJPXLA-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

229.0463 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05358 143.4
[M+Na]+ 252.03552 154.4
[M-H]- 228.03902 141.9
[M+NH4]+ 247.08012 158.6
[M+K]+ 268.00946 149.5
[M+H-H2O]+ 212.04356 133.0
[M+HCOO]- 274.04450 160.3
[M+CH3COO]- 288.06015 184.0
[M+Na-2H]- 250.02097 148.5
[M]+ 229.04575 138.8
[M]- 229.04685 138.8
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