PubChemLite - Nsc657605 (C22H16N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)/C=C\3/C(=O)C4=CC=CC=C4OC3=O)OC

InChI

InChI=1S/C22H16N2O6S/c1-28-17-8-7-12(10-18(17)29-2)9-15-20(26)24(22(31)23-15)11-14-19(25)13-5-3-4-6-16(13)30-21(14)27/h3-11H,1-2H3,(H,23,31)/b14-11-,15-9-

InChIKey

WXELTYCTUAXNJP-FCNLOUOCSA-N

Compound name

(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-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]+	437.08018	202.8
[M+Na]+	459.06212	212.0
[M-H]-	435.06562	210.6
[M+NH4]+	454.10672	211.0
[M+K]+	475.03606	205.9
[M+H-H2O]+	419.07016	194.6
[M+HCOO]-	481.07110	212.9
[M+CH3COO]-	495.08675	225.4
[M+Na-2H]-	457.04757	198.5
[M]+	436.07235	205.6
[M]-	436.07345	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.08018

202.8

[M+Na]+

459.06212

212.0

[M-H]-

435.06562

210.6

[M+NH4]+

454.10672

211.0

[M+K]+

475.03606

205.9

[M+H-H2O]+

419.07016

194.6

[M+HCOO]-

481.07110

212.9

[M+CH3COO]-

495.08675

225.4

[M+Na-2H]-

457.04757

198.5

[M]+

436.07235

205.6

[M]-

436.07345

205.6

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

Nsc657605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe