PubChemLite - Acetamide, n-(2-((2,6-dicyano-4-nitrophenyl)azo)-5-((2,3-dihydroxypropyl)ethylamino)phenyl)- (C21H21N7O5)

Structural Information

Molecular Formula

SMILES

CCN(CC(CO)O)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)NC(=O)C

InChI

InChI=1S/C21H21N7O5/c1-3-27(11-18(31)12-29)16-4-5-19(20(8-16)24-13(2)30)25-26-21-14(9-22)6-17(28(32)33)7-15(21)10-23/h4-8,18,29,31H,3,11-12H2,1-2H3,(H,24,30)

InChIKey

WGGMGCJXXYYGKF-UHFFFAOYSA-N

Compound name

N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[2,3-dihydroxypropyl(ethyl)amino]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]+	452.16771	215.0
[M+Na]+	474.14965	219.2
[M-H]-	450.15315	218.4
[M+NH4]+	469.19425	218.4
[M+K]+	490.12359	214.9
[M+H-H2O]+	434.15769	199.4
[M+HCOO]-	496.15863	227.4
[M+CH3COO]-	510.17428	252.0
[M+Na-2H]-	472.13510	212.0
[M]+	451.15988	206.1
[M]-	451.16098	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16771

215.0

[M+Na]+

474.14965

219.2

[M-H]-

450.15315

218.4

[M+NH4]+

469.19425

218.4

[M+K]+

490.12359

214.9

[M+H-H2O]+

434.15769

199.4

[M+HCOO]-

496.15863

227.4

[M+CH3COO]-

510.17428

252.0

[M+Na-2H]-

472.13510

212.0

[M]+

451.15988

206.1

[M]-

451.16098

206.1

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

Acetamide, n-(2-((2,6-dicyano-4-nitrophenyl)azo)-5-((2,3-dihydroxypropyl)ethylamino)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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