PubChemLite - C.i. reactive brown 10 (C20H12Cl2N6O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O

InChI

InChI=1S/C20H12Cl2N6O6S/c21-18-24-19(22)26-20(25-18)23-10-5-6-11-9(7-10)8-14(35(32,33)34)15(16(11)29)28-27-13-4-2-1-3-12(13)17(30)31/h1-8,29H,(H,30,31)(H,32,33,34)(H,23,24,25,26)

InChIKey

UWTSHMRHULIXEH-UHFFFAOYSA-N

Compound name

2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic 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]+	534.99892	211.1
[M+Na]+	556.98086	220.5
[M-H]-	532.98436	217.6
[M+NH4]+	552.02546	213.8
[M+K]+	572.95480	214.7
[M+H-H2O]+	516.98890	202.3
[M+HCOO]-	578.98984	216.7
[M+CH3COO]-	593.00549	245.8
[M+Na-2H]-	554.96631	217.7
[M]+	533.99109	219.2
[M]-	533.99219	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.99892

211.1

[M+Na]+

556.98086

220.5

[M-H]-

532.98436

217.6

[M+NH4]+

552.02546

213.8

[M+K]+

572.95480

214.7

[M+H-H2O]+

516.98890

202.3

[M+HCOO]-

578.98984

216.7

[M+CH3COO]-

593.00549

245.8

[M+Na-2H]-

554.96631

217.7

[M]+

533.99109

219.2

[M]-

533.99219

219.2

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

C.i. reactive brown 10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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