PubChemLite - Ucf-101 (C27H17N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)N(C2=S)C5=CC=CC=C5

InChI

InChI=1S/C27H17N3O5S/c31-25-22(17-20-15-16-24(35-20)21-13-7-8-14-23(21)30(33)34)26(32)29(19-11-5-2-6-12-19)27(36)28(25)18-9-3-1-4-10-18/h1-17H

InChIKey

NVNSXBXKNMWKEJ-UHFFFAOYSA-N

Compound name

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-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]+	496.09618	221.5
[M+Na]+	518.07812	227.0
[M-H]-	494.08162	235.4
[M+NH4]+	513.12272	224.3
[M+K]+	534.05206	215.9
[M+H-H2O]+	478.08616	213.8
[M+HCOO]-	540.08710	235.0
[M+CH3COO]-	554.10275	231.4
[M+Na-2H]-	516.06357	219.8
[M]+	495.08835	219.0
[M]-	495.08945	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09618

221.5

[M+Na]+

518.07812

227.0

[M-H]-

494.08162

235.4

[M+NH4]+

513.12272

224.3

[M+K]+

534.05206

215.9

[M+H-H2O]+

478.08616

213.8

[M+HCOO]-

540.08710

235.0

[M+CH3COO]-

554.10275

231.4

[M+Na-2H]-

516.06357

219.8

[M]+

495.08835

219.0

[M]-

495.08945

219.0

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

Ucf-101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe