PubChemLite - N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide (C20H20BrN7O6)

Structural Information

Molecular Formula

SMILES

CCN(CCC#N)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC

InChI

InChI=1S/C20H20BrN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)

InChIKey

CFCALFPBVJLIHA-UHFFFAOYSA-N

Compound name

N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethyl)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]+	534.07314	220.5
[M+Na]+	556.05508	225.4
[M-H]-	532.05858	227.5
[M+NH4]+	551.09968	286.2
[M+K]+	572.02902	209.2
[M+H-H2O]+	516.06312	213.3
[M+HCOO]-	578.06406	289.8
[M+CH3COO]-	592.07971	250.2
[M+Na-2H]-	554.04053	223.0
[M]+	533.06531	232.2
[M]-	533.06641	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.07314

220.5

[M+Na]+

556.05508

225.4

[M-H]-

532.05858

227.5

[M+NH4]+

551.09968

286.2

[M+K]+

572.02902

209.2

[M+H-H2O]+

516.06312

213.3

[M+HCOO]-

578.06406

289.8

[M+CH3COO]-

592.07971

250.2

[M+Na-2H]-

554.04053

223.0

[M]+

533.06531

232.2

[M]-

533.06641

232.2

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

N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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