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]+ 311.13248 172.0
[M+Na]+ 333.11442 182.2
[M-H]- 309.11792 177.7
[M+NH4]+ 328.15902 184.7
[M+K]+ 349.08836 173.9
[M+H-H2O]+ 293.12246 162.9
[M+HCOO]- 355.12340 188.5
[M+CH3COO]- 369.13905 182.8
[M+Na-2H]- 331.09987 172.5
[M]+ 310.12465 172.7
[M]- 310.12575 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.