CID 668729

5-[(2,6-dimethylanilino)methyl]-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C17H18N4S
SMILES
CC1=C(C(=CC=C1)C)NCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C17H18N4S/c1-12-7-6-8-13(2)16(12)18-11-15-19-20-17(22)21(15)14-9-4-3-5-10-14/h3-10,18H,11H2,1-2H3,(H,20,22)
InChIKey
KEDMRUIDPNWSDT-UHFFFAOYSA-N
Compound name
3-[(2,6-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

310.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.132476 172.0
[M+Na]+ 333.114418 182.2
[M-H]- 309.117924 177.7
[M+NH4]+ 328.159023 184.7
[M+K]+ 349.088358 173.9
[M+H-H2O]+ 293.122460 162.9
[M+HCOO]- 355.123401 188.5
[M+CH3COO]- 369.139051 182.8
[M+Na-2H]- 331.099866 172.5
[M]+ 310.12465142 172.7
[M]- 310.12574858 172.7
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

No patent data available for this compound.