PubChemLite - 1072959-67-1 (C22H24N4O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3COC4=CC=CC=C4O3

InChI

InChI=1S/C22H24N4O4/c1-26(2)9-10-28-20-11-15(16-12-23-24-13-16)7-8-17(20)25-22(27)21-14-29-18-5-3-4-6-19(18)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,23,24)(H,25,27)

InChIKey

OQWZIAVXCYIZNN-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

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]+	409.18703	197.4
[M+Na]+	431.16897	201.2
[M-H]-	407.17247	206.1
[M+NH4]+	426.21357	203.7
[M+K]+	447.14291	199.5
[M+H-H2O]+	391.17701	186.3
[M+HCOO]-	453.17795	214.3
[M+CH3COO]-	467.19360	205.5
[M+Na-2H]-	429.15442	199.8
[M]+	408.17920	198.9
[M]-	408.18030	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18703

197.4

[M+Na]+

431.16897

201.2

[M-H]-

407.17247

206.1

[M+NH4]+

426.21357

203.7

[M+K]+

447.14291

199.5

[M+H-H2O]+

391.17701

186.3

[M+HCOO]-

453.17795

214.3

[M+CH3COO]-

467.19360

205.5

[M+Na-2H]-

429.15442

199.8

[M]+

408.17920

198.9

[M]-

408.18030

198.9

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

1072959-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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