CID 9621492

4-{[(e)-(3-nitrophenyl)methylidene]amino}-5-(trifluoromethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C10H6F3N5O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C10H6F3N5O2S/c11-10(12,13)8-15-16-9(21)17(8)14-5-6-2-1-3-7(4-6)18(19)20/h1-5H,(H,16,21)/b14-5+
InChIKey
MJTMKXSFTRVSNR-LHHJGKSTSA-N
Compound name
4-[(E)-(3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.01944 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02672 153.7
[M+Na]+ 340.00866 162.3
[M+NH4]+ 335.05326 157.1
[M+K]+ 355.98260 161.1
[M-H]- 316.01216 151.5
[M+Na-2H]- 337.99411 158.0
[M]+ 317.01889 154.0
[M]- 317.01999 154.0
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.