PubChemLite - 71720-86-0 (C26H16ClF2N7O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)C(=C4)S(=O)(=O)O

InChI

InChI=1S/C26H16ClF2N7O9S3/c27-23-24(28)31-26(29)32-25(23)30-13-1-3-14(4-2-13)33-34-15-5-7-16(8-6-15)35-36-17-9-19-20(21(10-17)47(40,41)42)11-18(46(37,38)39)12-22(19)48(43,44)45/h1-12H,(H,30,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45)

InChIKey

FXHIKKMLGWFQDM-UHFFFAOYSA-N

Compound name

7-[[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic 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]+	739.99013	252.3
[M+Na]+	761.97207	257.4
[M-H]-	737.97557	259.2
[M+NH4]+	757.01667	246.9
[M+K]+	777.94601	250.9
[M+H-H2O]+	721.98011	240.8
[M+HCOO]-	783.98105	254.2
[M+CH3COO]-	797.99670	283.4
[M+Na-2H]-	759.95752	261.5
[M]+	738.98230	279.2
[M]-	738.98340	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.99013

252.3

[M+Na]+

761.97207

257.4

[M-H]-

737.97557

259.2

[M+NH4]+

757.01667

246.9

[M+K]+

777.94601

250.9

[M+H-H2O]+

721.98011

240.8

[M+HCOO]-

783.98105

254.2

[M+CH3COO]-

797.99670

283.4

[M+Na-2H]-

759.95752

261.5

[M]+

738.98230

279.2

[M]-

738.98340

279.2

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

71720-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe