PubChemLite - 79044-55-6 (C24H24N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)OCC3CCCO3)C4=CC=CC=C4

InChI

InChI=1S/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3

InChIKey

BJTYTOCUTGTXKZ-UHFFFAOYSA-N

Compound name

ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate

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]+	465.17688	206.9
[M+Na]+	487.15882	210.2
[M-H]-	463.16232	220.3
[M+NH4]+	482.20342	214.0
[M+K]+	503.13276	209.4
[M+H-H2O]+	447.16686	195.7
[M+HCOO]-	509.16780	228.9
[M+CH3COO]-	523.18345	239.1
[M+Na-2H]-	485.14427	204.4
[M]+	464.16905	211.0
[M]-	464.17015	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.17688

206.9

[M+Na]+

487.15882

210.2

[M-H]-

463.16232

220.3

[M+NH4]+

482.20342

214.0

[M+K]+

503.13276

209.4

[M+H-H2O]+

447.16686

195.7

[M+HCOO]-

509.16780

228.9

[M+CH3COO]-

523.18345

239.1

[M+Na-2H]-

485.14427

204.4

[M]+

464.16905

211.0

[M]-

464.17015

211.0

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

79044-55-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe