PubChemLite - 51897-36-0 (C21H23BrN6O6)

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)NC3CCCCC3

InChI

InChI=1S/C21H23BrN6O6/c1-12(29)23-16-10-18(24-13-6-4-3-5-7-13)20(34-2)11-17(16)25-26-21-15(22)8-14(27(30)31)9-19(21)28(32)33/h8-11,13,24H,3-7H2,1-2H3,(H,23,29)

InChIKey

FWONGACSRLTSCT-UHFFFAOYSA-N

Compound name

N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)-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]+	535.09352	212.8
[M+Na]+	557.07546	213.7
[M-H]-	533.07896	224.1
[M+NH4]+	552.12006	218.7
[M+K]+	573.04940	196.1
[M+H-H2O]+	517.08350	212.7
[M+HCOO]-	579.08444	234.8
[M+CH3COO]-	593.10009	241.9
[M+Na-2H]-	555.06091	218.0
[M]+	534.08569	226.1
[M]-	534.08679	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.09352

212.8

[M+Na]+

557.07546

213.7

[M-H]-

533.07896

224.1

[M+NH4]+

552.12006

218.7

[M+K]+

573.04940

196.1

[M+H-H2O]+

517.08350

212.7

[M+HCOO]-

579.08444

234.8

[M+CH3COO]-

593.10009

241.9

[M+Na-2H]-

555.06091

218.0

[M]+

534.08569

226.1

[M]-

534.08679

226.1

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

51897-36-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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