CID 9617877

578749-48-1

Structural Information

Molecular Formula
C15H9ClFN5O2S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl)F
InChI
InChI=1S/C15H9ClFN5O2S/c16-12-6-5-10(22(23)24)7-9(12)8-18-21-14(19-20-15(21)25)11-3-1-2-4-13(11)17/h1-8H,(H,20,25)/b18-8+
InChIKey
OGGMVMOIEXUGRA-QGMBQPNBSA-N
Compound name
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(2-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]+ 378.02223 181.4
[M+Na]+ 400.00417 191.2
[M-H]- 376.00767 187.1
[M+NH4]+ 395.04877 191.3
[M+K]+ 415.97811 178.5
[M+H-H2O]+ 360.01221 175.7
[M+HCOO]- 422.01315 194.9
[M+CH3COO]- 436.02880 208.5
[M+Na-2H]- 397.98962 183.9
[M]+ 377.01440 181.5
[M]- 377.01550 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.