PubChemLite - Nsc659677 (C17H13N3O5S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C=C3C(=O)NC(=S)NC3=O)OC

InChI

InChI=1S/C17H13N3O5S3/c1-24-10-4-3-8(5-11(10)25-2)6-12-15(23)20(17(27)28-12)7-9-13(21)18-16(26)19-14(9)22/h3-7H,1-2H3,(H2,18,19,21,22,26)/b12-6-

InChIKey

QSNKVZUEYQKRJJ-SDQBBNPISA-N

Compound name

5-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-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]+	436.00902	196.9
[M+Na]+	457.99096	205.1
[M-H]-	433.99446	198.7
[M+NH4]+	453.03556	203.8
[M+K]+	473.96490	194.1
[M+H-H2O]+	417.99900	191.4
[M+HCOO]-	479.99994	195.1
[M+CH3COO]-	494.01559	218.9
[M+Na-2H]-	455.97641	189.5
[M]+	435.00119	194.6
[M]-	435.00229	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.00902

196.9

[M+Na]+

457.99096

205.1

[M-H]-

433.99446

198.7

[M+NH4]+

453.03556

203.8

[M+K]+

473.96490

194.1

[M+H-H2O]+

417.99900

191.4

[M+HCOO]-

479.99994

195.1

[M+CH3COO]-

494.01559

218.9

[M+Na-2H]-

455.97641

189.5

[M]+

435.00119

194.6

[M]-

435.00229

194.6

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

Nsc659677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe