Einecs 258-148-9 (C29H15BrN2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)NC4=C(C=C5C(=C4)C(=O)C6=CC=CC=C6C5=O)Br)N

InChI

InChI=1S/C29H15BrN2O5/c30-21-11-19-20(27(35)14-6-2-1-5-13(14)26(19)34)12-22(21)32-29(37)18-10-9-17-23(24(18)31)28(36)16-8-4-3-7-15(16)25(17)33/h1-12H,31H2,(H,32,37)

InChIKey

CNBMPLAEVDUBAN-UHFFFAOYSA-N

Compound name

1-amino-N-(3-bromo-9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide

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]+	551.023676	222.9
[M+Na]+	573.005618	232.3
[M-H]-	549.009124	233.6
[M+NH4]+	568.050223	233.3
[M+K]+	588.979558	220.8
[M+H-H2O]+	533.013660	217.1
[M+HCOO]-	595.014601	235.5
[M+CH3COO]-	609.030251	231.2
[M+Na-2H]-	570.991066	225.1
[M]+	550.01585142	240.1
[M]-	550.01694858	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.023676

222.9

[M+Na]+

573.005618

232.3

[M-H]-

549.009124

233.6

[M+NH4]+

568.050223

233.3

[M+K]+

588.979558

220.8

[M+H-H2O]+

533.013660

217.1

[M+HCOO]-

595.014601

235.5

[M+CH3COO]-

609.030251

231.2

[M+Na-2H]-

570.991066

225.1

[M]+

550.01585142

240.1

[M]-

550.01694858

240.1

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

Einecs 258-148-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe