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]+ 394.176126 195.7
[M+Na]+ 416.158068 204.1
[M-H]- 392.161574 201.7
[M+NH4]+ 411.202673 202.4
[M+K]+ 432.132008 198.8
[M+H-H2O]+ 376.166110 183.2
[M+HCOO]- 438.167051 214.2
[M+CH3COO]- 452.182701 223.4
[M+Na-2H]- 414.143516 197.2
[M]+ 393.16830142 201.5
[M]- 393.16939858 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