PubChemLite - Schembl13895083 (C26H17F3N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC(=C4)C(F)(F)F)O

InChI

InChI=1S/C26H17F3N2O5/c27-26(28,29)18-7-4-8-20(15-18)30-23(17-10-12-19(13-11-17)31(35)36)22(24(33)25(30)34)21(32)14-9-16-5-2-1-3-6-16/h1-15,23,33H/b14-9+

InChIKey

HYIGONJPEUWYJR-NTEUORMPSA-N

Compound name

4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-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]+	495.11623	214.4
[M+Na]+	517.09817	219.7
[M-H]-	493.10167	221.2
[M+NH4]+	512.14277	219.2
[M+K]+	533.07211	208.5
[M+H-H2O]+	477.10621	205.8
[M+HCOO]-	539.10715	229.4
[M+CH3COO]-	553.12280	230.0
[M+Na-2H]-	515.08362	213.5
[M]+	494.10840	208.8
[M]-	494.10950	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.11623

214.4

[M+Na]+

517.09817

219.7

[M-H]-

493.10167

221.2

[M+NH4]+

512.14277

219.2

[M+K]+

533.07211

208.5

[M+H-H2O]+

477.10621

205.8

[M+HCOO]-

539.10715

229.4

[M+CH3COO]-

553.12280

230.0

[M+Na-2H]-

515.08362

213.5

[M]+

494.10840

208.8

[M]-

494.10950

208.8

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

Schembl13895083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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