CID 9669797

478255-66-2

Structural Information

Molecular Formula
C16H12Cl2N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2N4S/c1-10-4-2-5-11(8-10)15-20-21-16(23)22(15)19-9-12-6-3-7-13(17)14(12)18/h2-9H,1H3,(H,21,23)/b19-9+
InChIKey
CFURSHNXVYTPIO-DJKKODMXSA-N
Compound name
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.01596 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02324 181.7
[M+Na]+ 385.00518 194.5
[M-H]- 361.00868 188.2
[M+NH4]+ 380.04978 194.4
[M+K]+ 400.97912 184.7
[M+H-H2O]+ 345.01322 173.1
[M+HCOO]- 407.01416 190.0
[M+CH3COO]- 421.02981 192.4
[M+Na-2H]- 382.99063 180.7
[M]+ 362.01541 186.3
[M]- 362.01651 186.3
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.