CID 6879547

478253-83-7

Structural Information

Molecular Formula
C14H10ClN5S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CN=CC=C3)Cl
InChI
InChI=1S/C14H10ClN5S/c15-12-6-2-1-5-11(12)13-18-19-14(21)20(13)17-9-10-4-3-7-16-8-10/h1-9H,(H,19,21)/b17-9+
InChIKey
MHWYFTXHFUVQIK-RQZCQDPDSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.03455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04183 169.5
[M+Na]+ 338.02377 181.5
[M-H]- 314.02727 175.1
[M+NH4]+ 333.06837 181.8
[M+K]+ 353.99771 172.7
[M+H-H2O]+ 298.03181 159.8
[M+HCOO]- 360.03275 182.5
[M+CH3COO]- 374.04840 180.6
[M+Na-2H]- 336.00922 171.8
[M]+ 315.03400 172.0
[M]- 315.03510 172.0
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.