PubChemLite - Nsc659625 (C18H15N3O7S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)N(C(=S)S2)C=C3C(=O)NC(=O)NC3=O

InChI

InChI=1S/C18H15N3O7S2/c1-26-10-4-8(5-11(27-2)13(10)28-3)6-12-16(24)21(18(29)30-12)7-9-14(22)19-17(25)20-15(9)23/h4-7H,1-3H3,(H2,19,20,22,23,25)/b12-6-

InChIKey

WUFPTJDKPDTVMJ-SDQBBNPISA-N

Compound name

5-[[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

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]+	450.04244	200.9
[M+Na]+	472.02438	208.8
[M-H]-	448.02788	203.9
[M+NH4]+	467.06898	207.1
[M+K]+	487.99832	200.8
[M+H-H2O]+	432.03242	194.3
[M+HCOO]-	494.03336	204.3
[M+CH3COO]-	508.04901	223.4
[M+Na-2H]-	470.00983	193.1
[M]+	449.03461	202.4
[M]-	449.03571	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.04244

200.9

[M+Na]+

472.02438

208.8

[M-H]-

448.02788

203.9

[M+NH4]+

467.06898

207.1

[M+K]+

487.99832

200.8

[M+H-H2O]+

432.03242

194.3

[M+HCOO]-

494.03336

204.3

[M+CH3COO]-

508.04901

223.4

[M+Na-2H]-

470.00983

193.1

[M]+

449.03461

202.4

[M]-

449.03571

202.4

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

Nsc659625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe