PubChemLite - 83027-42-3 (C21H15Br2N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C=CC(=C4N)Br)N)Br)S(=O)(=O)O

InChI

InChI=1S/C21H15Br2N3O5S/c1-8-2-5-12(14(6-8)32(29,30)31)26-13-7-11(23)19(25)17-16(13)21(28)15-9(20(17)27)3-4-10(22)18(15)24/h2-7,26H,24-25H2,1H3,(H,29,30,31)

InChIKey

KKHKSCUFZILBQQ-UHFFFAOYSA-N

Compound name

2-[(4,8-diamino-3,7-dibromo-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic 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]+	579.91718	188.9
[M+Na]+	601.89912	197.4
[M-H]-	577.90262	196.4
[M+NH4]+	596.94372	198.4
[M+K]+	617.87306	181.2
[M+H-H2O]+	561.90716	192.8
[M+HCOO]-	623.90810	196.3
[M+CH3COO]-	637.92375	248.9
[M+Na-2H]-	599.88457	192.3
[M]+	578.90935	222.3
[M]-	578.91045	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.91718

188.9

[M+Na]+

601.89912

197.4

[M-H]-

577.90262

196.4

[M+NH4]+

596.94372

198.4

[M+K]+

617.87306

181.2

[M+H-H2O]+

561.90716

192.8

[M+HCOO]-

623.90810

196.3

[M+CH3COO]-

637.92375

248.9

[M+Na-2H]-

599.88457

192.3

[M]+

578.90935

222.3

[M]-

578.91045

222.3

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

83027-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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