CID 6878651

478255-75-3

Structural Information

Molecular Formula
C16H12Cl2N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C16H12Cl2N4S/c1-10-4-2-5-11(8-10)15-20-21-16(23)22(15)19-9-12-13(17)6-3-7-14(12)18/h2-9H,1H3,(H,21,23)/b19-9+
InChIKey
BQKNITWCYQDKAV-DJKKODMXSA-N
Compound name
4-[(E)-(2,6-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]+ 363.023236 181.7
[M+Na]+ 385.005178 194.5
[M-H]- 361.008684 188.2
[M+NH4]+ 380.049783 194.4
[M+K]+ 400.979118 184.7
[M+H-H2O]+ 345.013220 173.1
[M+HCOO]- 407.014161 190.0
[M+CH3COO]- 421.029811 192.4
[M+Na-2H]- 382.990626 180.7
[M]+ 362.01541142 186.3
[M]- 362.01650858 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.