CID 54705410

Schembl14129758

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CC(CCN1CCN2C=C(C(=O)C(=C2C1=O)O)C3=NC=CS3)C4=CC=CC=C4
InChI
InChI=1S/C21H21N3O3S/c1-14(15-5-3-2-4-6-15)7-9-23-10-11-24-13-16(20-22-8-12-28-20)18(25)19(26)17(24)21(23)27/h2-6,8,12-14,26H,7,9-11H2,1H3
InChIKey
BITRDTNERPTKSL-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(3-phenylbutyl)-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

6
Patents

395.13037 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 193.5
[M+Na]+ 418.11959 201.8
[M-H]- 394.12309 199.3
[M+NH4]+ 413.16419 203.2
[M+K]+ 434.09353 194.9
[M+H-H2O]+ 378.12763 184.1
[M+HCOO]- 440.12857 204.2
[M+CH3COO]- 454.14422 202.1
[M+Na-2H]- 416.10504 191.2
[M]+ 395.12982 195.5
[M]- 395.13092 195.5
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