PubChemLite - 51897-37-1 (C23H21BrN6O5)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C

InChI

InChI=1S/C23H21BrN6O5/c1-3-28(14-16-7-5-4-6-8-16)17-9-10-20(21(12-17)25-15(2)31)26-27-23-19(24)11-18(29(32)33)13-22(23)30(34)35/h4-13H,3,14H2,1-2H3,(H,25,31)

InChIKey

BCAVXGJDJDUFEB-UHFFFAOYSA-N

Compound name

N-[5-[benzyl(ethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]phenyl]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]+	541.08298	218.6
[M+Na]+	563.06492	220.7
[M-H]-	539.06842	231.6
[M+NH4]+	558.10952	224.7
[M+K]+	579.03886	203.1
[M+H-H2O]+	523.07296	217.8
[M+HCOO]-	585.07390	243.9
[M+CH3COO]-	599.08955	245.7
[M+Na-2H]-	561.05037	224.4
[M]+	540.07515	235.6
[M]-	540.07625	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.08298

218.6

[M+Na]+

563.06492

220.7

[M-H]-

539.06842

231.6

[M+NH4]+

558.10952

224.7

[M+K]+

579.03886

203.1

[M+H-H2O]+

523.07296

217.8

[M+HCOO]-

585.07390

243.9

[M+CH3COO]-

599.08955

245.7

[M+Na-2H]-

561.05037

224.4

[M]+

540.07515

235.6

[M]-

540.07625

235.6

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

51897-37-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe