CID 3062307

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

Structural Information

Molecular Formula
C22H23N3O4
SMILES
CCC(=O)CCN1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H23N3O4/c1-4-17(26)13-14-25-22(27)23-20(15-5-9-18(28-2)10-6-15)21(24-25)16-7-11-19(29-3)12-8-16/h5-12H,4,13-14H2,1-3H3
InChIKey
AFBXBMFPZHVGFO-UHFFFAOYSA-N
Compound name
5,6-bis(4-methoxyphenyl)-2-(3-oxopentyl)-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

393.16885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 195.7
[M+Na]+ 416.15807 204.1
[M-H]- 392.16157 201.7
[M+NH4]+ 411.20267 202.4
[M+K]+ 432.13201 198.8
[M+H-H2O]+ 376.16611 183.2
[M+HCOO]- 438.16705 214.2
[M+CH3COO]- 452.18270 223.4
[M+Na-2H]- 414.14352 197.2
[M]+ 393.16830 201.5
[M]- 393.16940 201.5
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

patents stripe