PubChemLite - Brn 0861936 (C21H25BrN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2CCN(CC2)CC(=O)N/N=C/C3=CC(=C(C(=C3)Br)OC)O

InChI

InChI=1S/C21H25BrN4O3/c1-15-5-3-4-6-18(15)26-9-7-25(8-10-26)14-20(28)24-23-13-16-11-17(22)21(29-2)19(27)12-16/h3-6,11-13,27H,7-10,14H2,1-2H3,(H,24,28)/b23-13+

InChIKey

ZTURQQAKFWFOPF-YDZHTSKRSA-N

Compound name

N-[(E)-(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-[4-(2-methylphenyl)piperazin-1-yl]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]+	461.11828	200.0
[M+Na]+	483.10022	206.5
[M-H]-	459.10372	208.3
[M+NH4]+	478.14482	208.8
[M+K]+	499.07416	193.9
[M+H-H2O]+	443.10826	194.6
[M+HCOO]-	505.10920	215.7
[M+CH3COO]-	519.12485	232.6
[M+Na-2H]-	481.08567	201.3
[M]+	460.11045	216.6
[M]-	460.11155	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11828

200.0

[M+Na]+

483.10022

206.5

[M-H]-

459.10372

208.3

[M+NH4]+

478.14482

208.8

[M+K]+

499.07416

193.9

[M+H-H2O]+

443.10826

194.6

[M+HCOO]-

505.10920

215.7

[M+CH3COO]-

519.12485

232.6

[M+Na-2H]-

481.08567

201.3

[M]+

460.11045

216.6

[M]-

460.11155

216.6

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

Brn 0861936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe