CID 6879896

478254-38-5

Structural Information

Molecular Formula
C15H9Cl2N5O2S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H9Cl2N5O2S/c16-11-4-2-1-3-10(11)14-19-20-15(25)21(14)18-8-9-5-6-12(17)13(7-9)22(23)24/h1-8H,(H,20,25)/b18-8+
InChIKey
IIRLHSUMQOFBAB-QGMBQPNBSA-N
Compound name
4-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.9854 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99268 183.4
[M+Na]+ 415.97462 199.8
[M+NH4]+ 411.01922 190.4
[M+K]+ 431.94856 193.5
[M-H]- 391.97812 189.1
[M+Na-2H]- 413.96007 191.8
[M]+ 392.98485 188.2
[M]- 392.98595 188.2
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.