CID 54683497

Schembl14129908

Structural Information

Molecular Formula
C21H20ClN3O4S
SMILES
CC(C)OC1=C(C=CC(=C1)Cl)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4
InChI
InChI=1S/C21H20ClN3O4S/c1-12(2)29-16-9-14(22)4-3-13(16)10-25-7-6-24-11-15(20-23-5-8-30-20)18(26)19(27)17(24)21(25)28/h3-5,8-9,11-12,27H,6-7,10H2,1-2H3
InChIKey
JVVZMJVFXQRHEH-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2-propan-2-yloxyphenyl)methyl]-9-hydroxy-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

445.0863 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09358 202.3
[M+Na]+ 468.07552 212.4
[M-H]- 444.07902 208.7
[M+NH4]+ 463.12012 211.3
[M+K]+ 484.04946 205.5
[M+H-H2O]+ 428.08356 193.8
[M+HCOO]- 490.08450 208.5
[M+CH3COO]- 504.10015 210.9
[M+Na-2H]- 466.06097 198.7
[M]+ 445.08575 208.7
[M]- 445.08685 208.7
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.