CID 54683500

Schembl4326696

Structural Information

Molecular Formula
C22H17N3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C22H17N3O3S/c26-19-17(21-23-7-10-29-21)13-24-8-9-25(22(28)18(24)20(19)27)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-7,10-11,13,27H,8-9,12H2
InChIKey
MBVJDULWTDKPBE-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(naphthalen-2-ylmethyl)-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

403.09906 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10634 194.7
[M+Na]+ 426.08828 206.1
[M-H]- 402.09178 202.1
[M+NH4]+ 421.13288 205.2
[M+K]+ 442.06222 197.9
[M+H-H2O]+ 386.09632 185.1
[M+HCOO]- 448.09726 207.1
[M+CH3COO]- 462.11291 204.2
[M+Na-2H]- 424.07373 196.0
[M]+ 403.09851 198.1
[M]- 403.09961 198.1
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