PubChemLite - 634895-85-5 (C25H21BrN4O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC(=NN1)C2=CC(=CC=C2)OCC3=CC=CC=C3)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C25H21BrN4O2/c1-17(19-10-12-21(26)13-11-19)27-30-25(31)24-15-23(28-29-24)20-8-5-9-22(14-20)32-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29)(H,30,31)/b27-17+

InChIKey

VLYMHTWTOMIGIQ-WPWMEQJKSA-N

Compound name

N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(3-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]+	489.09206	207.8
[M+Na]+	511.07400	214.4
[M-H]-	487.07750	219.6
[M+NH4]+	506.11860	216.4
[M+K]+	527.04794	201.1
[M+H-H2O]+	471.08204	202.4
[M+HCOO]-	533.08298	227.1
[M+CH3COO]-	547.09863	217.1
[M+Na-2H]-	509.05945	209.8
[M]+	488.08423	225.2
[M]-	488.08533	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09206

207.8

[M+Na]+

511.07400

214.4

[M-H]-

487.07750

219.6

[M+NH4]+

506.11860

216.4

[M+K]+

527.04794

201.1

[M+H-H2O]+

471.08204

202.4

[M+HCOO]-

533.08298

227.1

[M+CH3COO]-

547.09863

217.1

[M+Na-2H]-

509.05945

209.8

[M]+

488.08423

225.2

[M]-

488.08533

225.2

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

634895-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe