PubChemLite - C.i. disperse brown 21 (C27H26N6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)NCCOC)NCCOC)C#N

InChI

InChI=1S/C27H26N6O4/c1-16-20(15-28)26(29-11-13-36-2)31-27(30-12-14-37-3)23(16)33-32-21-10-6-9-19-22(21)25(35)18-8-5-4-7-17(18)24(19)34/h4-10H,11-14H2,1-3H3,(H2,29,30,31)

InChIKey

YYXXGEUJUGIQRT-UHFFFAOYSA-N

Compound name

5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile

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]+	499.20882	223.4
[M+Na]+	521.19076	231.8
[M-H]-	497.19426	229.7
[M+NH4]+	516.23536	229.5
[M+K]+	537.16470	225.0
[M+H-H2O]+	481.19880	205.0
[M+HCOO]-	543.19974	242.7
[M+CH3COO]-	557.21539	264.7
[M+Na-2H]-	519.17621	225.9
[M]+	498.20099	223.6
[M]-	498.20209	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20882

223.4

[M+Na]+

521.19076

231.8

[M-H]-

497.19426

229.7

[M+NH4]+

516.23536

229.5

[M+K]+

537.16470

225.0

[M+H-H2O]+

481.19880

205.0

[M+HCOO]-

543.19974

242.7

[M+CH3COO]-

557.21539

264.7

[M+Na-2H]-

519.17621

225.9

[M]+

498.20099

223.6

[M]-

498.20209

223.6

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

C.i. disperse brown 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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