CID 6880197

478255-93-5

Structural Information

Molecular Formula
C16H14N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C16H14N4S/c1-12-6-5-9-14(10-12)15-18-19-16(21)20(15)17-11-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,21)/b17-11+
InChIKey
XTDMHASTSPNCIG-GZTJUZNOSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10118 167.3
[M+Na]+ 317.08312 178.0
[M-H]- 293.08662 174.2
[M+NH4]+ 312.12772 181.1
[M+K]+ 333.05706 170.2
[M+H-H2O]+ 277.09116 157.9
[M+HCOO]- 339.09210 185.8
[M+CH3COO]- 353.10775 178.9
[M+Na-2H]- 315.06857 169.3
[M]+ 294.09335 168.3
[M]- 294.09445 168.3
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

patents stripe