PubChemLite - Chlorophosphonazo iii (C22H16Cl2N4O14P2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)P(=O)(O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)P(=O)(O)O)O)O

InChI

InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

LMBABJNSZGKTBA-UHFFFAOYSA-N

Compound name

3,6-bis[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxynaphthalene-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]+	756.90298	216.7
[M+Na]+	778.88492	229.3
[M-H]-	754.88842	221.3
[M+NH4]+	773.92952	222.6
[M+K]+	794.85886	217.2
[M+H-H2O]+	738.89296	204.4
[M+HCOO]-	800.89390	224.8
[M+CH3COO]-	814.90955	280.1
[M+Na-2H]-	776.87037	240.3
[M]+	755.89515	238.3
[M]-	755.89625	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.90298

216.7

[M+Na]+

778.88492

229.3

[M-H]-

754.88842

221.3

[M+NH4]+

773.92952

222.6

[M+K]+

794.85886

217.2

[M+H-H2O]+

738.89296

204.4

[M+HCOO]-

800.89390

224.8

[M+CH3COO]-

814.90955

280.1

[M+Na-2H]-

776.87037

240.3

[M]+

755.89515

238.3

[M]-

755.89625

238.3

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

Chlorophosphonazo iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe