CID 11971467

1,2,4-triazin-3(2h)-one, 5,6-bis(4-methoxyphenyl)-2-(2-(phenylthio)ethyl)-

Structural Information

Molecular Formula
C25H23N3O3S
SMILES
COC1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)OC)CCSC4=CC=CC=C4
InChI
InChI=1S/C25H23N3O3S/c1-30-20-12-8-18(9-13-20)23-24(19-10-14-21(31-2)15-11-19)27-28(25(29)26-23)16-17-32-22-6-4-3-5-7-22/h3-15H,16-17H2,1-2H3
InChIKey
NRXCTZFTNSLBFX-UHFFFAOYSA-N
Compound name
5,6-bis(4-methoxyphenyl)-2-(2-phenylsulfanylethyl)-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.14603 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15331 208.7
[M+Na]+ 468.13525 217.6
[M-H]- 444.13875 217.5
[M+NH4]+ 463.17985 213.6
[M+K]+ 484.10919 209.5
[M+H-H2O]+ 428.14329 195.6
[M+HCOO]- 490.14423 223.4
[M+CH3COO]- 504.15988 216.9
[M+Na-2H]- 466.12070 209.7
[M]+ 445.14548 214.4
[M]- 445.14658 214.4
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.