PubChemLite - Schembl6720213 (C20H16FNO5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)OCC3=CC=CC=C3F

InChI

InChI=1S/C20H16FNO5S2/c1-26-15-7-6-12(8-16(15)27-11-13-4-2-3-5-14(13)21)9-17-19(25)22(10-18(23)24)20(28)29-17/h2-9H,10-11H2,1H3,(H,23,24)/b17-9+

InChIKey

HPQXQTRSMKXOEX-RQZCQDPDSA-N

Compound name

2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	434.05266	197.1
[M+Na]+	456.03460	205.2
[M-H]-	432.03810	202.9
[M+NH4]+	451.07920	207.3
[M+K]+	472.00854	197.8
[M+H-H2O]+	416.04264	189.1
[M+HCOO]-	478.04358	205.3
[M+CH3COO]-	492.05923	221.6
[M+Na-2H]-	454.02005	191.1
[M]+	433.04483	200.8
[M]-	433.04593	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.05266

197.1

[M+Na]+

456.03460

205.2

[M-H]-

432.03810

202.9

[M+NH4]+

451.07920

207.3

[M+K]+

472.00854

197.8

[M+H-H2O]+

416.04264

189.1

[M+HCOO]-

478.04358

205.3

[M+CH3COO]-

492.05923

221.6

[M+Na-2H]-

454.02005

191.1

[M]+

433.04483

200.8

[M]-

433.04593

200.8

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

Schembl6720213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe