CID 865919

436088-98-1

Structural Information

Molecular Formula
C16H16N4S
SMILES
CC1=CC(=CC=C1)NCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H16N4S/c1-12-6-5-7-13(10-12)17-11-15-18-19-16(21)20(15)14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H,19,21)
InChIKey
LHRLOMASZKBQCT-UHFFFAOYSA-N
Compound name
3-[(3-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

296.10956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 167.0
[M+Na]+ 319.09878 176.8
[M-H]- 295.10228 172.5
[M+NH4]+ 314.14338 179.9
[M+K]+ 335.07272 168.7
[M+H-H2O]+ 279.10682 157.9
[M+HCOO]- 341.10776 183.9
[M+CH3COO]- 355.12341 177.9
[M+Na-2H]- 317.08423 168.8
[M]+ 296.10901 166.9
[M]- 296.11011 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe