PubChemLite - Nsc659622 (C20H17NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)/C(=C\N2C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/SC2=S)/C(=O)O1

InChI

InChI=1S/C20H17NO7S2/c1-10-5-13(22)12(19(24)28-10)9-21-18(23)16(30-20(21)29)8-11-6-14(25-2)17(27-4)15(7-11)26-3/h5-9H,1-4H3/b12-9+,16-8-

InChIKey

OTFUGQJRYJEDLQ-PBIWSQFLSA-N

Compound name

(3E)-6-methyl-3-[[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methylidene]pyran-2,4-dione

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]+	448.05193	200.6
[M+Na]+	470.03387	209.8
[M-H]-	446.03737	210.0
[M+NH4]+	465.07847	210.1
[M+K]+	486.00781	204.7
[M+H-H2O]+	430.04191	194.2
[M+HCOO]-	492.04285	209.5
[M+CH3COO]-	506.05850	228.2
[M+Na-2H]-	468.01932	194.3
[M]+	447.04410	207.9
[M]-	447.04520	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.05193

200.6

[M+Na]+

470.03387

209.8

[M-H]-

446.03737

210.0

[M+NH4]+

465.07847

210.1

[M+K]+

486.00781

204.7

[M+H-H2O]+

430.04191

194.2

[M+HCOO]-

492.04285

209.5

[M+CH3COO]-

506.05850

228.2

[M+Na-2H]-

468.01932

194.3

[M]+

447.04410

207.9

[M]-

447.04520

207.9

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

Nsc659622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe