PubChemLite - 6-[3-(4-morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo-5,6,-dihydro-7h-thienol[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one (C21H20N4O4S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCN2C(=O)C3=CC4=C(N3C2=S)C=C(S4)C5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

InChIKey

UXGUZFZBZPPZGL-UHFFFAOYSA-N

Compound name

10-(3-morpholin-4-ylpropyl)-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7-trien-9-one

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]+	457.09988	206.0
[M+Na]+	479.08182	213.8
[M-H]-	455.08532	215.5
[M+NH4]+	474.12642	217.0
[M+K]+	495.05576	205.2
[M+H-H2O]+	439.08986	205.3
[M+HCOO]-	501.09080	214.7
[M+CH3COO]-	515.10645	222.4
[M+Na-2H]-	477.06727	203.6
[M]+	456.09205	208.4
[M]-	456.09315	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.09988

206.0

[M+Na]+

479.08182

213.8

[M-H]-

455.08532

215.5

[M+NH4]+

474.12642

217.0

[M+K]+

495.05576

205.2

[M+H-H2O]+

439.08986

205.3

[M+HCOO]-

501.09080

214.7

[M+CH3COO]-

515.10645

222.4

[M+Na-2H]-

477.06727

203.6

[M]+

456.09205

208.4

[M]-

456.09315

208.4

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

6-[3-(4-morpholinyl)propyl]-2-(3-nitrophenyl)-5-thioxo-5,6,-dihydro-7h-thienol[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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