CID 16428304

478254-87-4

Structural Information

Molecular Formula
C16H13ClN4S2
SMILES
CSC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN4S2/c1-23-14-7-5-11(6-8-14)10-18-21-15(19-20-16(21)22)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
RUYIHCOHMBBVNT-VCHYOVAHSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.027 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.03428 178.8
[M+Na]+ 383.01622 191.2
[M-H]- 359.01972 185.6
[M+NH4]+ 378.06082 191.5
[M+K]+ 398.99016 181.1
[M+H-H2O]+ 343.02426 171.0
[M+HCOO]- 405.02520 187.3
[M+CH3COO]- 419.04085 189.4
[M+Na-2H]- 381.00167 177.8
[M]+ 360.02645 182.8
[M]- 360.02755 182.8
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.