CID 3837385

5-butoxy-5,6-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3-thione

Structural Information

Molecular Formula
C19H21N3OS
SMILES
CCCCOC1(C(=NNC(=S)N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H21N3OS/c1-2-3-14-23-19(16-12-8-5-9-13-16)17(21-22-18(24)20-19)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3,(H2,20,22,24)
InChIKey
UQRJGJSZFBDWCL-UHFFFAOYSA-N
Compound name
5-butoxy-5,6-diphenyl-2,4-dihydro-1,2,4-triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.14053 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.147806 179.6
[M+Na]+ 362.129748 186.1
[M-H]- 338.133254 181.9
[M+NH4]+ 357.174353 189.7
[M+K]+ 378.103688 177.7
[M+H-H2O]+ 322.137790 169.7
[M+HCOO]- 384.138731 189.5
[M+CH3COO]- 398.154381 187.5
[M+Na-2H]- 360.115196 182.0
[M]+ 339.13998142 176.8
[M]- 339.14107858 176.8
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.