CID 6888893

677329-01-0

Structural Information

Molecular Formula
C15H10FN5O2S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)[N+](=O)[O-])F
InChI
InChI=1S/C15H10FN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(24)20(14)17-9-10-5-7-11(8-6-10)21(22)23/h1-9H,(H,19,24)/b17-9+
InChIKey
ZESWMVIQUJQHEO-RQZCQDPDSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.05392 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06120 173.4
[M+Na]+ 366.04314 182.3
[M-H]- 342.04664 179.3
[M+NH4]+ 361.08774 183.7
[M+K]+ 382.01708 170.6
[M+H-H2O]+ 326.05118 167.1
[M+HCOO]- 388.05212 191.8
[M+CH3COO]- 402.06777 203.7
[M+Na-2H]- 364.02859 177.3
[M]+ 343.05337 171.1
[M]- 343.05447 171.1
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.