CID 1986088

575461-03-9

Structural Information

Molecular Formula
C16H14Cl2N4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H14Cl2N4S/c1-10-4-2-3-5-11(10)9-23-16-21-20-15(22(16)19)13-7-6-12(17)8-14(13)18/h2-8H,9,19H2,1H3
InChIKey
GEELEFUXLRWAAG-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.03162 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03890 181.1
[M+Na]+ 387.02084 193.2
[M-H]- 363.02434 187.0
[M+NH4]+ 382.06544 193.5
[M+K]+ 402.99478 184.4
[M+H-H2O]+ 347.02888 172.5
[M+HCOO]- 409.02982 188.5
[M+CH3COO]- 423.04547 191.5
[M+Na-2H]- 385.00629 179.4
[M]+ 364.03107 186.2
[M]- 364.03217 186.2
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.