PubChemLite - 3618-72-2 (C23H25BrN6O10)

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(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)

InChIKey

JSRUDOBCTLPTFO-UHFFFAOYSA-N

Compound name

2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate

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]+	625.08882	260.5
[M+Na]+	647.07076	275.3
[M-H]-	623.07426	275.4
[M+NH4]+	642.11536	276.5
[M+K]+	663.04470	267.3
[M+H-H2O]+	607.07880	250.5
[M+HCOO]-	669.07974	271.4
[M+CH3COO]-	683.09539	257.5
[M+Na-2H]-	645.05621	253.3
[M]+	624.08099	247.3
[M]-	624.08209	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.08882

260.5

[M+Na]+

647.07076

275.3

[M-H]-

623.07426

275.4

[M+NH4]+

642.11536

276.5

[M+K]+

663.04470

267.3

[M+H-H2O]+

607.07880

250.5

[M+HCOO]-

669.07974

271.4

[M+CH3COO]-

683.09539

257.5

[M+Na-2H]-

645.05621

253.3

[M]+

624.08099

247.3

[M]-

624.08209

247.3

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

3618-72-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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