CID 16428313

478255-83-3

Structural Information

Molecular Formula
C17H16N4S2
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)SC
InChI
InChI=1S/C17H16N4S2/c1-12-4-3-5-14(10-12)16-19-20-17(22)21(16)18-11-13-6-8-15(23-2)9-7-13/h3-11H,1-2H3,(H,20,22)/b18-11+
InChIKey
ZVQUNQKJTRRNHD-WOJGMQOQSA-N
Compound name
3-(3-methylphenyl)-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

340.08163 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08891 176.3
[M+Na]+ 363.07085 188.0
[M-H]- 339.07435 183.1
[M+NH4]+ 358.11545 189.0
[M+K]+ 379.04479 178.6
[M+H-H2O]+ 323.07889 168.0
[M+HCOO]- 385.07983 189.2
[M+CH3COO]- 399.09548 187.1
[M+Na-2H]- 361.05630 175.4
[M]+ 340.08108 179.0
[M]- 340.08218 179.0
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.