PubChemLite - 54229-13-9 (C21H29ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN(CC[N+](C)(C)CC(C)O)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H29ClN5O3/c1-5-25(12-13-27(3,4)15-16(2)28)18-8-6-17(7-9-18)23-24-21-11-10-19(26(29)30)14-20(21)22/h6-11,14,16,28H,5,12-13,15H2,1-4H3/q+1

InChIKey

BIOVUACJQYBICE-UHFFFAOYSA-N

Compound name

2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-(2-hydroxypropyl)-dimethylazanium

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]+	435.20318	205.0
[M+Na]+	457.18512	206.9
[M-H]-	433.18862	214.2
[M+NH4]+	452.22972	214.6
[M+K]+	473.15906	195.0
[M+H-H2O]+	417.19316	202.7
[M+HCOO]-	479.19410	227.3
[M+CH3COO]-	493.20975	233.5
[M+Na-2H]-	455.17057	211.9
[M]+	434.19535	208.1
[M]-	434.19645	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20318

205.0

[M+Na]+

457.18512

206.9

[M-H]-

433.18862

214.2

[M+NH4]+

452.22972

214.6

[M+K]+

473.15906

195.0

[M+H-H2O]+

417.19316

202.7

[M+HCOO]-

479.19410

227.3

[M+CH3COO]-

493.20975

233.5

[M+Na-2H]-

455.17057

211.9

[M]+

434.19535

208.1

[M]-

434.19645

208.1

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

54229-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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