PubChemLite - At-130 (C22H22BrN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C(=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/Br

InChI

InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19+

InChIKey

OQIUTYABZMBBME-FMQUCBEESA-N

Compound name

N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

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]+	488.08156	204.8
[M+Na]+	510.06350	206.4
[M-H]-	486.06700	213.1
[M+NH4]+	505.10810	211.8
[M+K]+	526.03744	191.8
[M+H-H2O]+	470.07154	204.1
[M+HCOO]-	532.07248	218.6
[M+CH3COO]-	546.08813	226.2
[M+Na-2H]-	508.04895	205.5
[M]+	487.07373	217.5
[M]-	487.07483	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.08156

204.8

[M+Na]+

510.06350

206.4

[M-H]-

486.06700

213.1

[M+NH4]+

505.10810

211.8

[M+K]+

526.03744

191.8

[M+H-H2O]+

470.07154

204.1

[M+HCOO]-

532.07248

218.6

[M+CH3COO]-

546.08813

226.2

[M+Na-2H]-

508.04895

205.5

[M]+

487.07373

217.5

[M]-

487.07483

217.5

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

At-130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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