CID 136269802

1424357-72-1

Structural Information

Molecular Formula
C22H20N4O4
SMILES
C1CN(CC2=C1C(=O)NC(=N2)C=CC3=CC(=C(C=C3)O)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C22H20N4O4/c27-20-8-6-15(12-19(20)26(29)30)7-9-21-23-18-14-25(11-10-17(18)22(28)24-21)13-16-4-2-1-3-5-16/h1-9,12,27H,10-11,13-14H2,(H,23,24,28)
InChIKey
JTYPWCVMZDPROU-UHFFFAOYSA-N
Compound name
7-benzyl-2-[2-(4-hydroxy-3-nitrophenyl)ethenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.14847 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15575 195.9
[M+Na]+ 427.13769 200.7
[M-H]- 403.14119 199.5
[M+NH4]+ 422.18229 200.3
[M+K]+ 443.11163 188.5
[M+H-H2O]+ 387.14573 188.1
[M+HCOO]- 449.14667 209.8
[M+CH3COO]- 463.16232 213.3
[M+Na-2H]- 425.12314 201.2
[M]+ 404.14792 190.3
[M]- 404.14902 190.3
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.