PubChemLite - Schembl6784558 (C20H8F4N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=C(C(=NC(=C4F)F)F)F)SC2=S

InChI

InChI=1S/C20H8F4N2O4S2/c21-14-13(15(22)17(24)25-16(14)23)11-6-5-10(30-11)7-12-18(27)26(20(31)32-12)9-3-1-8(2-4-9)19(28)29/h1-7H,(H,28,29)

InChIKey

UESHAGCAPQNKDV-UHFFFAOYSA-N

Compound name

4-[4-oxo-2-sulfanylidene-5-[[5-(2,3,5,6-tetrafluoropyridin-4-yl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]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]+	480.99346	203.5
[M+Na]+	502.97540	216.3
[M-H]-	478.97890	210.2
[M+NH4]+	498.02000	211.8
[M+K]+	518.94934	208.2
[M+H-H2O]+	462.98344	194.6
[M+HCOO]-	524.98438	209.1
[M+CH3COO]-	539.00003	212.2
[M+Na-2H]-	500.96085	193.5
[M]+	479.98563	204.4
[M]-	479.98673	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.99346

203.5

[M+Na]+

502.97540

216.3

[M-H]-

478.97890

210.2

[M+NH4]+

498.02000

211.8

[M+K]+

518.94934

208.2

[M+H-H2O]+

462.98344

194.6

[M+HCOO]-

524.98438

209.1

[M+CH3COO]-

539.00003

212.2

[M+Na-2H]-

500.96085

193.5

[M]+

479.98563

204.4

[M]-

479.98673

204.4

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

Schembl6784558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe