107044-96-2 (C21H20N4O5)

Structural Information

Molecular Formula

SMILES

CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C21H20N4O5/c1-13-17(21(28)25-23-13)9-14-3-6-16(7-4-14)30-12-20(27)24-22-11-15-5-8-18(26)19(10-15)29-2/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b17-9-,22-11+

InChIKey

DKHRPLJIWURXGO-ZDTOTAILSA-N

Compound name

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide

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]+	409.150646	195.1
[M+Na]+	431.132588	201.0
[M-H]-	407.136094	201.6
[M+NH4]+	426.177193	203.2
[M+K]+	447.106528	195.9
[M+H-H2O]+	391.140630	184.6
[M+HCOO]-	453.141571	216.3
[M+CH3COO]-	467.157221	225.1
[M+Na-2H]-	429.118036	194.9
[M]+	408.14282142	196.5
[M]-	408.14391858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.150646

195.1

[M+Na]+

431.132588

201.0

[M-H]-

407.136094

201.6

[M+NH4]+

426.177193

203.2

[M+K]+

447.106528

195.9

[M+H-H2O]+

391.140630

184.6

[M+HCOO]-

453.141571

216.3

[M+CH3COO]-

467.157221

225.1

[M+Na-2H]-

429.118036

194.9

[M]+

408.14282142

196.5

[M]-

408.14391858

196.5

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

107044-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe