CID 6879812

613248-42-3

Structural Information

Molecular Formula
C14H9ClN6O2S
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H9ClN6O2S/c15-10-5-4-9(7-12(10)21(22)23)8-17-20-13(18-19-14(20)24)11-3-1-2-6-16-11/h1-8H,(H,19,24)/b17-8+
InChIKey
KORWMOVWMDNHJW-CAOOACKPSA-N
Compound name
4-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.01962 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.02690 174.0
[M+Na]+ 383.00884 189.7
[M+NH4]+ 378.05344 180.3
[M+K]+ 398.98278 184.7
[M-H]- 359.01234 179.2
[M+Na-2H]- 380.99429 182.9
[M]+ 360.01907 178.1
[M]- 360.02017 178.1
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.