PubChemLite - 5868-99-5 (C25H21N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C25H21N3O6/c1-2-33-20-14-12-17(13-15-20)26-24(29)21-22(16-8-10-19(11-9-16)28(31)32)27(34-23(21)25(26)30)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3

InChIKey

PXQIWNKHRHOWMU-UHFFFAOYSA-N

Compound name

5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-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]+	460.15032	209.3
[M+Na]+	482.13226	214.3
[M-H]-	458.13576	221.7
[M+NH4]+	477.17686	216.2
[M+K]+	498.10620	206.4
[M+H-H2O]+	442.14030	203.2
[M+HCOO]-	504.14124	227.1
[M+CH3COO]-	518.15689	227.9
[M+Na-2H]-	480.11771	208.8
[M]+	459.14249	209.5
[M]-	459.14359	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15032

209.3

[M+Na]+

482.13226

214.3

[M-H]-

458.13576

221.7

[M+NH4]+

477.17686

216.2

[M+K]+

498.10620

206.4

[M+H-H2O]+

442.14030

203.2

[M+HCOO]-

504.14124

227.1

[M+CH3COO]-

518.15689

227.9

[M+Na-2H]-

480.11771

208.8

[M]+

459.14249

209.5

[M]-

459.14359

209.5

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

5868-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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