PubChemLite - Chembl218316 (C27H19F2N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=C(S3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C27H19F2N3O3S/c28-18-10-6-16(7-11-18)14-21-31-23-24(33)22(25(34)30-15-17-8-12-19(29)13-9-17)26(35)32(27(23)36-21)20-4-2-1-3-5-20/h1-13,33H,14-15H2,(H,30,34)

InChIKey

WEILNJKXWSTZCU-UHFFFAOYSA-N

Compound name

N,2-bis[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-4-phenyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide

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]+	504.11878	218.5
[M+Na]+	526.10072	229.0
[M-H]-	502.10422	227.1
[M+NH4]+	521.14532	224.7
[M+K]+	542.07466	219.6
[M+H-H2O]+	486.10876	206.1
[M+HCOO]-	548.10970	232.5
[M+CH3COO]-	562.12535	226.3
[M+Na-2H]-	524.08617	216.9
[M]+	503.11095	221.7
[M]-	503.11205	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.11878

218.5

[M+Na]+

526.10072

229.0

[M-H]-

502.10422

227.1

[M+NH4]+

521.14532

224.7

[M+K]+

542.07466

219.6

[M+H-H2O]+

486.10876

206.1

[M+HCOO]-

548.10970

232.5

[M+CH3COO]-

562.12535

226.3

[M+Na-2H]-

524.08617

216.9

[M]+

503.11095

221.7

[M]-

503.11205

221.7

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

Chembl218316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe