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 160.2
[M+Na]+ 340.00866 169.8
[M-H]- 316.01216 160.6
[M+NH4]+ 335.05326 171.9
[M+K]+ 355.98260 159.5
[M+H-H2O]+ 300.01670 153.9
[M+HCOO]- 362.01764 175.3
[M+CH3COO]- 376.03329 196.6
[M+Na-2H]- 337.99411 165.2
[M]+ 317.01889 155.5
[M]- 317.01999 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.