CID 54705338

Schembl4317985

Structural Information

Molecular Formula
C18H13F2N3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C18H13F2N3O3S/c19-12-2-1-10(7-13(12)20)8-23-5-4-22-9-11(17-21-3-6-27-17)15(24)16(25)14(22)18(23)26/h1-3,6-7,9,25H,4-5,8H2
InChIKey
TYSRLPMNLHVFSP-UHFFFAOYSA-N
Compound name
2-[(3,4-difluorophenyl)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

12
Patents

389.06458 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07186 187.6
[M+Na]+ 412.05380 199.5
[M-H]- 388.05730 191.8
[M+NH4]+ 407.09840 198.1
[M+K]+ 428.02774 191.5
[M+H-H2O]+ 372.06184 177.0
[M+HCOO]- 434.06278 198.1
[M+CH3COO]- 448.07843 197.0
[M+Na-2H]- 410.03925 185.1
[M]+ 389.06403 188.2
[M]- 389.06513 188.2
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