PubChemLite - 105635-65-2 (C21H25BrN6O8)

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)CCOC

InChI

InChI=1S/C21H25BrN6O8/c1-13(29)23-16-11-18(26(5-7-34-2)6-8-35-3)20(36-4)12-17(16)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)

InChIKey

YTGJTRYIRSPFPM-UHFFFAOYSA-N

Compound name

N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-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]+	569.09902	263.2
[M+Na]+	591.08096	277.6
[M-H]-	567.08446	274.0
[M+NH4]+	586.12556	274.9
[M+K]+	607.05490	268.5
[M+H-H2O]+	551.08900	251.9
[M+HCOO]-	613.08994	278.2
[M+CH3COO]-	627.10559	250.6
[M+Na-2H]-	589.06641	254.5
[M]+	568.09119	249.7
[M]-	568.09229	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.09902

263.2

[M+Na]+

591.08096

277.6

[M-H]-

567.08446

274.0

[M+NH4]+

586.12556

274.9

[M+K]+

607.05490

268.5

[M+H-H2O]+

551.08900

251.9

[M+HCOO]-

613.08994

278.2

[M+CH3COO]-

627.10559

250.6

[M+Na-2H]-

589.06641

254.5

[M]+

568.09119

249.7

[M]-

568.09229

249.7

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

105635-65-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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