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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.071856	187.6
[M+Na]+	412.053798	199.5
[M-H]-	388.057304	191.8
[M+NH4]+	407.098403	198.1
[M+K]+	428.027738	191.5
[M+H-H2O]+	372.061840	177.0
[M+HCOO]-	434.062781	198.1
[M+CH3COO]-	448.078431	197.0
[M+Na-2H]-	410.039246	185.1
[M]+	389.06403142	188.2
[M]-	389.06512858	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe