PubChemLite - 25926-16-3 (C23H14Cl2N6O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)O

InChI

InChI=1S/C23H14Cl2N6O10S3/c24-21-27-22(25)29-23(28-21)26-15-9-12(42(33,34)35)7-11-8-16(43(36,37)38)18(19(32)17(11)15)31-30-14-6-5-10-3-1-2-4-13(10)20(14)44(39,40)41/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29)

InChIKey

OOLXNSHBCINPEZ-UHFFFAOYSA-N

Compound name

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-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]+	700.93828	234.1
[M+Na]+	722.92022	240.5
[M-H]-	698.92372	238.1
[M+NH4]+	717.96482	230.2
[M+K]+	738.89416	235.8
[M+H-H2O]+	682.92826	228.5
[M+HCOO]-	744.92920	228.1
[M+CH3COO]-	758.94485	266.5
[M+Na-2H]-	720.90567	225.3
[M]+	699.93045	244.0
[M]-	699.93155	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.93828

234.1

[M+Na]+

722.92022

240.5

[M-H]-

698.92372

238.1

[M+NH4]+

717.96482

230.2

[M+K]+

738.89416

235.8

[M+H-H2O]+

682.92826

228.5

[M+HCOO]-

744.92920

228.1

[M+CH3COO]-

758.94485

266.5

[M+Na-2H]-

720.90567

225.3

[M]+

699.93045

244.0

[M]-

699.93155

244.0

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

25926-16-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe