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]+ 340.14781 179.6
[M+Na]+ 362.12975 186.1
[M-H]- 338.13325 181.9
[M+NH4]+ 357.17435 189.7
[M+K]+ 378.10369 177.7
[M+H-H2O]+ 322.13779 169.7
[M+HCOO]- 384.13873 189.5
[M+CH3COO]- 398.15438 187.5
[M+Na-2H]- 360.11520 182.0
[M]+ 339.13998 176.8
[M]- 339.14108 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.