PubChemLite - 302918-23-6 (C27H34N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=CC(=C(C=C3)O)OCC

InChI

InChI=1S/C27H34N4O4/c1-3-5-6-7-8-9-16-35-22-13-11-21(12-14-22)23-18-24(30-29-23)27(33)31-28-19-20-10-15-25(32)26(17-20)34-4-2/h10-15,17-19,32H,3-9,16H2,1-2H3,(H,29,30)(H,31,33)/b28-19+

InChIKey

OTDPFOITFDZKSD-TURZUDJPSA-N

Compound name

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-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]+	479.26528	217.8
[M+Na]+	501.24722	220.6
[M-H]-	477.25072	223.0
[M+NH4]+	496.29182	222.9
[M+K]+	517.22116	214.5
[M+H-H2O]+	461.25526	205.8
[M+HCOO]-	523.25620	237.8
[M+CH3COO]-	537.27185	240.4
[M+Na-2H]-	499.23267	216.2
[M]+	478.25745	222.1
[M]-	478.25855	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.26528

217.8

[M+Na]+

501.24722

220.6

[M-H]-

477.25072

223.0

[M+NH4]+

496.29182

222.9

[M+K]+

517.22116

214.5

[M+H-H2O]+

461.25526

205.8

[M+HCOO]-

523.25620

237.8

[M+CH3COO]-

537.27185

240.4

[M+Na-2H]-

499.23267

216.2

[M]+

478.25745

222.1

[M]-

478.25855

222.1

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

302918-23-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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