PubChemLite - 303106-93-6 (C28H29N5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C28H29N5O2/c1-3-33(4-2)24-14-10-21(11-15-24)19-29-32-28(34)27-18-26(30-31-27)23-12-16-25(17-13-23)35-20-22-8-6-5-7-9-22/h5-19H,3-4,20H2,1-2H3,(H,30,31)(H,32,34)/b29-19+

InChIKey

WCLIKUIZSUKNRS-VUTHCHCSSA-N

Compound name

N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-phenylmethoxyphenyl)-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]+	468.23940	213.6
[M+Na]+	490.22134	216.3
[M-H]-	466.22484	224.5
[M+NH4]+	485.26594	219.2
[M+K]+	506.19528	210.2
[M+H-H2O]+	450.22938	200.2
[M+HCOO]-	512.23032	237.0
[M+CH3COO]-	526.24597	244.2
[M+Na-2H]-	488.20679	214.8
[M]+	467.23157	214.8
[M]-	467.23267	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.23940

213.6

[M+Na]+

490.22134

216.3

[M-H]-

466.22484

224.5

[M+NH4]+

485.26594

219.2

[M+K]+

506.19528

210.2

[M+H-H2O]+

450.22938

200.2

[M+HCOO]-

512.23032

237.0

[M+CH3COO]-

526.24597

244.2

[M+Na-2H]-

488.20679

214.8

[M]+

467.23157

214.8

[M]-

467.23267

214.8

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

303106-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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