CID 6886092

577984-61-3

Structural Information

Molecular Formula
C15H9ClFN5O2S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl)F
InChI
InChI=1S/C15H9ClFN5O2S/c16-13-6-5-12(22(23)24)7-10(13)8-18-21-14(19-20-15(21)25)9-1-3-11(17)4-2-9/h1-8H,(H,20,25)/b18-8+
InChIKey
NSIAPQDSOAGHSY-QGMBQPNBSA-N
Compound name
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.01495 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.022226 181.4
[M+Na]+ 400.004168 191.2
[M-H]- 376.007674 187.1
[M+NH4]+ 395.048773 191.3
[M+K]+ 415.978108 178.5
[M+H-H2O]+ 360.012210 175.7
[M+HCOO]- 422.013151 194.9
[M+CH3COO]- 436.028801 208.5
[M+Na-2H]- 397.989616 183.9
[M]+ 377.01440142 181.5
[M]- 377.01549858 181.5
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.