PubChemLite - Disperse blue 94 (C20H20BrN7O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CCO

InChI

InChI=1S/C20H20BrN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)

InChIKey

MJEWVKATPDZNHU-UHFFFAOYSA-N

Compound name

N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]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]+	550.06798	221.1
[M+Na]+	572.04992	225.1
[M-H]-	548.05342	226.9
[M+NH4]+	567.09452	284.5
[M+K]+	588.02386	209.0
[M+H-H2O]+	532.05796	213.8
[M+HCOO]-	594.05890	287.9
[M+CH3COO]-	608.07455	249.9
[M+Na-2H]-	570.03537	223.8
[M]+	549.06015	232.2
[M]-	549.06125	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.06798

221.1

[M+Na]+

572.04992

225.1

[M-H]-

548.05342

226.9

[M+NH4]+

567.09452

284.5

[M+K]+

588.02386

209.0

[M+H-H2O]+

532.05796

213.8

[M+HCOO]-

594.05890

287.9

[M+CH3COO]-

608.07455

249.9

[M+Na-2H]-

570.03537

223.8

[M]+

549.06015

232.2

[M]-

549.06125

232.2

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

Disperse blue 94

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe