PubChemLite - Einecs 267-367-9 (C28H21Cl2N5O9S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1NC(=O)C2=CC(=NN=C2Cl)Cl)C)S(=O)(=O)O)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O

InChI

InChI=1S/C28H21Cl2N5O9S2/c1-10-22(11(2)26(46(42,43)44)12(3)23(10)33-28(38)15-8-18(29)34-35-27(15)30)32-16-9-17(45(39,40)41)21(31)20-19(16)24(36)13-6-4-5-7-14(13)25(20)37/h4-9,32H,31H2,1-3H3,(H,33,38)(H,39,40,41)(H,42,43,44)

InChIKey

WPNCZPHIKSFVSG-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(3,6-dichloropyridazine-4-carbonyl)amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

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]+	706.02303	216.2
[M+Na]+	728.00497	228.6
[M-H]-	704.00847	216.0
[M+NH4]+	723.04957	221.5
[M+K]+	743.97891	249.7
[M+H-H2O]+	688.01301	240.5
[M+HCOO]-	750.01395	223.6
[M+CH3COO]-	764.02960	279.2
[M+Na-2H]-	725.99042	238.5
[M]+	705.01520	248.7
[M]-	705.01630	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.02303

216.2

[M+Na]+

728.00497

228.6

[M-H]-

704.00847

216.0

[M+NH4]+

723.04957

221.5

[M+K]+

743.97891

249.7

[M+H-H2O]+

688.01301

240.5

[M+HCOO]-

750.01395

223.6

[M+CH3COO]-

764.02960

279.2

[M+Na-2H]-

725.99042

238.5

[M]+

705.01520

248.7

[M]-

705.01630

248.7

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

Einecs 267-367-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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