PubChemLite - 315198-43-7 (C21H25ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N\NC(=O)CN2CCN(CC2)CC3=CC=CC=C3Cl)O

InChI

InChI=1S/C21H25ClN4O3/c1-29-20-12-16(6-7-19(20)27)13-23-24-21(28)15-26-10-8-25(9-11-26)14-17-4-2-3-5-18(17)22/h2-7,12-13,27H,8-11,14-15H2,1H3,(H,24,28)/b23-13-

InChIKey

FARYFJLQNQDSJE-QRVIBDJDSA-N

Compound name

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]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]+	417.16881	199.4
[M+Na]+	439.15075	203.7
[M-H]-	415.15425	205.2
[M+NH4]+	434.19535	206.7
[M+K]+	455.12469	197.6
[M+H-H2O]+	399.15879	188.1
[M+HCOO]-	461.15973	213.1
[M+CH3COO]-	475.17538	227.9
[M+Na-2H]-	437.13620	200.1
[M]+	416.16098	199.5
[M]-	416.16208	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.16881

199.4

[M+Na]+

439.15075

203.7

[M-H]-

415.15425

205.2

[M+NH4]+

434.19535

206.7

[M+K]+

455.12469

197.6

[M+H-H2O]+

399.15879

188.1

[M+HCOO]-

461.15973

213.1

[M+CH3COO]-

475.17538

227.9

[M+Na-2H]-

437.13620

200.1

[M]+

416.16098

199.5

[M]-

416.16208

199.5

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

315198-43-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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