9,10-anthracenedione, 1,1'-iminobis[4-nitro- (C28H13N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])NC4=C5C(=C(C=C4)[N+](=O)[O-])C(=O)C6=CC=CC=C6C5=O

InChI

InChI=1S/C28H13N3O8/c32-25-13-5-1-3-7-15(13)27(34)23-19(30(36)37)11-9-17(21(23)25)29-18-10-12-20(31(38)39)24-22(18)26(33)14-6-2-4-8-16(14)28(24)35/h1-12,29H

InChIKey

NCGPNEIWMXIRRC-UHFFFAOYSA-N

Compound name

1-nitro-4-[(4-nitro-9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

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]+	520.077526	215.0
[M+Na]+	542.059468	217.6
[M-H]-	518.062974	223.4
[M+NH4]+	537.104073	220.0
[M+K]+	558.033408	205.5
[M+H-H2O]+	502.067510	210.0
[M+HCOO]-	564.068451	230.5
[M+CH3COO]-	578.084101	241.4
[M+Na-2H]-	540.044916	223.6
[M]+	519.06970142	212.4
[M]-	519.07079858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.077526

215.0

[M+Na]+

542.059468

217.6

[M-H]-

518.062974

223.4

[M+NH4]+

537.104073

220.0

[M+K]+

558.033408

205.5

[M+H-H2O]+

502.067510

210.0

[M+HCOO]-

564.068451

230.5

[M+CH3COO]-

578.084101

241.4

[M+Na-2H]-

540.044916

223.6

[M]+

519.06970142

212.4

[M]-

519.07079858

212.4

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

9,10-anthracenedione, 1,1'-iminobis[4-nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe