PubChemLite - 72139-12-9 (C24H14Cl3N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=C(C(=NC(=N5)Cl)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C24H14Cl3N5O8S2/c25-18-22(26)31-24(27)32-23(18)30-12-6-5-9(7-14(12)41(35,36)37)29-13-8-15(42(38,39)40)19(28)17-16(13)20(33)10-3-1-2-4-11(10)21(17)34/h1-8,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40)

InChIKey

KHKCFMJFJOWQBZ-UHFFFAOYSA-N

Compound name

1-amino-9,10-dioxo-4-[3-sulfo-4-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]anthracene-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]+	669.94222	230.5
[M+Na]+	691.92416	238.5
[M-H]-	667.92766	235.5
[M+NH4]+	686.96876	230.1
[M+K]+	707.89810	234.3
[M+H-H2O]+	651.93220	225.5
[M+HCOO]-	713.93314	223.1
[M+CH3COO]-	727.94879	266.2
[M+Na-2H]-	689.90961	238.2
[M]+	668.93439	239.2
[M]-	668.93549	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.94222

230.5

[M+Na]+

691.92416

238.5

[M-H]-

667.92766

235.5

[M+NH4]+

686.96876

230.1

[M+K]+

707.89810

234.3

[M+H-H2O]+

651.93220

225.5

[M+HCOO]-

713.93314

223.1

[M+CH3COO]-

727.94879

266.2

[M+Na-2H]-

689.90961

238.2

[M]+

668.93439

239.2

[M]-

668.93549

239.2

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

72139-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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