CID 11971466

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

Structural Information

Molecular Formula
C26H25N3O3S
SMILES
COC1=CC=C(C=C1)C2=NC(=O)N(N=C2C3=CC=C(C=C3)OC)CCCSC4=CC=CC=C4
InChI
InChI=1S/C26H25N3O3S/c1-31-21-13-9-19(10-14-21)24-25(20-11-15-22(32-2)16-12-20)28-29(26(30)27-24)17-6-18-33-23-7-4-3-5-8-23/h3-5,7-16H,6,17-18H2,1-2H3
InChIKey
MFFPYACKCHSZQC-UHFFFAOYSA-N
Compound name
5,6-bis(4-methoxyphenyl)-2-(3-phenylsulfanylpropyl)-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.16165 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16893 212.8
[M+Na]+ 482.15087 221.1
[M-H]- 458.15437 221.4
[M+NH4]+ 477.19547 217.1
[M+K]+ 498.12481 212.9
[M+H-H2O]+ 442.15891 199.5
[M+HCOO]- 504.15985 227.1
[M+CH3COO]- 518.17550 220.5
[M+Na-2H]- 480.13632 213.3
[M]+ 459.16110 218.7
[M]- 459.16220 218.7
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.