PubChemLite - Schembl5792331 (C20H23N3O9S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC(=O)OCC1C(=C(NC(=S)N1)C)C(=O)OCCC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O9S/c1-3-29-16(24)11-32-20(26)31-10-15-17(12(2)21-19(33)22-15)18(25)30-8-7-13-5-4-6-14(9-13)23(27)28/h4-6,9,15H,3,7-8,10-11H2,1-2H3,(H2,21,22,33)

InChIKey

VLMZFGDDRPZKTK-UHFFFAOYSA-N

Compound name

2-(3-nitrophenyl)ethyl 4-[(2-ethoxy-2-oxoethoxy)carbonyloxymethyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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]+	482.12278	206.1
[M+Na]+	504.10472	206.7
[M-H]-	480.10822	206.2
[M+NH4]+	499.14932	208.1
[M+K]+	520.07866	199.2
[M+H-H2O]+	464.11276	200.9
[M+HCOO]-	526.11370	214.7
[M+CH3COO]-	540.12935	221.9
[M+Na-2H]-	502.09017	204.7
[M]+	481.11495	207.9
[M]-	481.11605	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.12278

206.1

[M+Na]+

504.10472

206.7

[M-H]-

480.10822

206.2

[M+NH4]+

499.14932

208.1

[M+K]+

520.07866

199.2

[M+H-H2O]+

464.11276

200.9

[M+HCOO]-

526.11370

214.7

[M+CH3COO]-

540.12935

221.9

[M+Na-2H]-

502.09017

204.7

[M]+

481.11495

207.9

[M]-

481.11605

207.9

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

Schembl5792331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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