PubChemLite - 25254-23-3 (C20H14Cl2N6O8S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H14Cl2N6O8S2/c1-36-11-3-5-13(14(8-11)37(30,31)32)27-28-16-15(38(33,34)35)7-9-6-10(2-4-12(9)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)

InChIKey

AXIQHVSCTJFZLB-UHFFFAOYSA-N

Compound name

7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-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]+	600.97648	222.2
[M+Na]+	622.95842	230.6
[M-H]-	598.96192	228.2
[M+NH4]+	618.00302	222.4
[M+K]+	638.93236	225.3
[M+H-H2O]+	582.96646	214.7
[M+HCOO]-	644.96740	222.7
[M+CH3COO]-	658.98305	254.1
[M+Na-2H]-	620.94387	231.6
[M]+	599.96865	232.5
[M]-	599.96975	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.97648

222.2

[M+Na]+

622.95842

230.6

[M-H]-

598.96192

228.2

[M+NH4]+

618.00302

222.4

[M+K]+

638.93236

225.3

[M+H-H2O]+

582.96646

214.7

[M+HCOO]-

644.96740

222.7

[M+CH3COO]-

658.98305

254.1

[M+Na-2H]-

620.94387

231.6

[M]+

599.96865

232.5

[M]-

599.96975

232.5

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

25254-23-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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