PubChemLite - Chloro-6,15-dihydroanthrazine-5,9,14,18-tetrone (C28H13ClN2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=C(C6=O)C(=CC=C7)Cl

InChI

InChI=1S/C28H13ClN2O4/c29-17-7-3-6-14-20(17)27(34)16-9-11-19-24(22(16)28(14)35)31-18-10-8-15-21(23(18)30-19)26(33)13-5-2-1-4-12(13)25(15)32/h1-11,30-31H

InChIKey

FMQYRNHIUXVQBR-UHFFFAOYSA-N

Compound name

10-chloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

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]+	477.06368	210.8
[M+Na]+	499.04562	226.9
[M-H]-	475.04912	216.5
[M+NH4]+	494.09022	221.0
[M+K]+	515.01956	216.7
[M+H-H2O]+	459.05366	197.9
[M+HCOO]-	521.05460	220.2
[M+CH3COO]-	535.07025	219.6
[M+Na-2H]-	497.03107	220.1
[M]+	476.05585	218.8
[M]-	476.05695	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.06368

210.8

[M+Na]+

499.04562

226.9

[M-H]-

475.04912

216.5

[M+NH4]+

494.09022

221.0

[M+K]+

515.01956

216.7

[M+H-H2O]+

459.05366

197.9

[M+HCOO]-

521.05460

220.2

[M+CH3COO]-

535.07025

219.6

[M+Na-2H]-

497.03107

220.1

[M]+

476.05585

218.8

[M]-

476.05695

218.8

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

Chloro-6,15-dihydroanthrazine-5,9,14,18-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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