PubChemLite - 86422-58-4 (C27H24N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)OCCOC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H24N4O6/c1-2-35-27(34)24-23(25(32)31(30-24)21-9-5-3-6-10-21)29-28-20-15-13-19(14-16-20)26(33)37-18-17-36-22-11-7-4-8-12-22/h3-16,23H,2,17-18H2,1H3

InChIKey

ZNTJXAOPPBGMTI-UHFFFAOYSA-N

Compound name

ethyl 5-oxo-4-[[4-(2-phenoxyethoxycarbonyl)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]+	501.17688	217.2
[M+Na]+	523.15882	221.0
[M-H]-	499.16232	229.7
[M+NH4]+	518.20342	222.0
[M+K]+	539.13276	218.1
[M+H-H2O]+	483.16686	203.5
[M+HCOO]-	545.16780	240.8
[M+CH3COO]-	559.18345	246.8
[M+Na-2H]-	521.14427	217.3
[M]+	500.16905	223.2
[M]-	500.17015	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.17688

217.2

[M+Na]+

523.15882

221.0

[M-H]-

499.16232

229.7

[M+NH4]+

518.20342

222.0

[M+K]+

539.13276

218.1

[M+H-H2O]+

483.16686

203.5

[M+HCOO]-

545.16780

240.8

[M+CH3COO]-

559.18345

246.8

[M+Na-2H]-

521.14427

217.3

[M]+

500.16905

223.2

[M]-

500.17015

223.2

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

86422-58-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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