CID 135966542

5-[3-amino-5-(trifluoromethyl)phenyl]-2,3-dihydro-1h-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C9H7F3N4O
SMILES
C1=C(C=C(C=C1C(F)(F)F)N)C2=NNC(=O)N2
InChI
InChI=1S/C9H7F3N4O/c10-9(11,12)5-1-4(2-6(13)3-5)7-14-8(17)16-15-7/h1-3H,13H2,(H2,14,15,16,17)
InChIKey
KHJLSDSIZMEPMS-UHFFFAOYSA-N
Compound name
3-[3-amino-5-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05719 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06447 148.1
[M+Na]+ 267.04641 158.7
[M-H]- 243.04991 145.2
[M+NH4]+ 262.09101 161.7
[M+K]+ 283.02035 152.5
[M+H-H2O]+ 227.05445 138.0
[M+HCOO]- 289.05539 163.9
[M+CH3COO]- 303.07104 187.2
[M+Na-2H]- 265.03186 151.6
[M]+ 244.05664 140.4
[M]- 244.05774 140.4
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

No patent data available for this compound.