PubChemLite - Einecs 262-786-3 (C21H17N3O10S3)

Structural Information

Molecular Formula

SMILES

CNC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H17N3O10S3/c1-22-12-5-6-13-11(9-12)10-18(36(29,30)31)19(20(13)25)24-23-16-8-7-14-15(21(16)37(32,33)34)3-2-4-17(14)35(26,27)28/h2-10,22,25H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

KEVWBQLRZVBFCW-UHFFFAOYSA-N

Compound name

2-[[1-hydroxy-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic 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]+	568.01488	220.0
[M+Na]+	589.99682	224.6
[M-H]-	566.00032	222.3
[M+NH4]+	585.04142	222.4
[M+K]+	605.97076	219.2
[M+H-H2O]+	550.00486	211.9
[M+HCOO]-	612.00580	223.8
[M+CH3COO]-	626.02145	248.5
[M+Na-2H]-	587.98227	235.4
[M]+	567.00705	226.2
[M]-	567.00815	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.01488

220.0

[M+Na]+

589.99682

224.6

[M-H]-

566.00032

222.3

[M+NH4]+

585.04142

222.4

[M+K]+

605.97076

219.2

[M+H-H2O]+

550.00486

211.9

[M+HCOO]-

612.00580

223.8

[M+CH3COO]-

626.02145

248.5

[M+Na-2H]-

587.98227

235.4

[M]+

567.00705

226.2

[M]-

567.00815

226.2

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

Einecs 262-786-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe