368450-39-9 (C26H27N7O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2)C#N)N=NC3=C(C=C(C=C3)N(CC)CC)NC(=O)C)C#N

InChI

InChI=1S/C26H27N7O3/c1-5-8-11-33-25(35)19-12-17(14-27)24(20(15-28)23(19)26(33)36)31-30-21-10-9-18(32(6-2)7-3)13-22(21)29-16(4)34/h9-10,12-13H,5-8,11H2,1-4H3,(H,29,34)

InChIKey

LOCWFKIDJBCDKS-UHFFFAOYSA-N

Compound name

N-[2-[(2-butyl-4,6-dicyano-1,3-dioxoisoindol-5-yl)diazenyl]-5-(diethylamino)phenyl]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]+	486.224806	216.9
[M+Na]+	508.206748	224.4
[M-H]-	484.210254	221.8
[M+NH4]+	503.251353	222.4
[M+K]+	524.180688	219.1
[M+H-H2O]+	468.214790	198.1
[M+HCOO]-	530.215731	229.2
[M+CH3COO]-	544.231381	265.2
[M+Na-2H]-	506.192196	212.0
[M]+	485.21698142	212.0
[M]-	485.21807858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.224806

216.9

[M+Na]+

508.206748

224.4

[M-H]-

484.210254

221.8

[M+NH4]+

503.251353

222.4

[M+K]+

524.180688

219.1

[M+H-H2O]+

468.214790

198.1

[M+HCOO]-

530.215731

229.2

[M+CH3COO]-

544.231381

265.2

[M+Na-2H]-

506.192196

212.0

[M]+

485.21698142

212.0

[M]-

485.21807858

212.0

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

368450-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe