PubChemLite - Schembl14129882 (C19H14FN3O5S)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=C(C=C(C=C4)F)C(=O)O

InChI

InChI=1S/C19H14FN3O5S/c20-11-2-1-10(12(7-11)19(27)28)8-23-5-4-22-9-13(17-21-3-6-29-17)15(24)16(25)14(22)18(23)26/h1-3,6-7,9,25H,4-5,8H2,(H,27,28)

InChIKey

FVLJMAUZWLLWAI-UHFFFAOYSA-N

Compound name

5-fluoro-2-[[9-hydroxy-1,8-dioxo-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]benzoic acid

Related CIDs

2D Structure

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]+	416.07108	193.3
[M+Na]+	438.05302	203.2
[M-H]-	414.05652	197.4
[M+NH4]+	433.09762	201.5
[M+K]+	454.02696	196.5
[M+H-H2O]+	398.06106	184.0
[M+HCOO]-	460.06200	202.4
[M+CH3COO]-	474.07765	201.7
[M+Na-2H]-	436.03847	190.4
[M]+	415.06325	195.0
[M]-	415.06435	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.07108

193.3

[M+Na]+

438.05302

203.2

[M-H]-

414.05652

197.4

[M+NH4]+

433.09762

201.5

[M+K]+

454.02696

196.5

[M+H-H2O]+

398.06106

184.0

[M+HCOO]-

460.06200

202.4

[M+CH3COO]-

474.07765

201.7

[M+Na-2H]-

436.03847

190.4

[M]+

415.06325

195.0

[M]-

415.06435

195.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl14129882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe