CID 6879608

613248-53-6

Structural Information

Molecular Formula
C14H9ClN6O2S
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H9ClN6O2S/c15-11-5-4-10(21(22)23)7-9(11)8-17-20-13(18-19-14(20)24)12-3-1-2-6-16-12/h1-8H,(H,19,24)/b17-8+
InChIKey
XNOUMTVPIOJNEP-CAOOACKPSA-N
Compound name
4-[(E)-(2-chloro-5-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 178.2
[M+Na]+ 383.00884 187.6
[M-H]- 359.01234 183.9
[M+NH4]+ 378.05344 187.2
[M+K]+ 398.98278 175.4
[M+H-H2O]+ 343.01688 172.7
[M+HCOO]- 405.01782 191.8
[M+CH3COO]- 419.03347 204.7
[M+Na-2H]- 380.99429 182.5
[M]+ 360.01907 178.6
[M]- 360.02017 178.6
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.