PubChemLite - 2,9-triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis(phenylamino)-, disodium salt (C30H18Cl2N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C(C=C3C(=C2)OC4=C(C5=C(C(=C4N3)Cl)OC6=CC(=NC7=CC=CC=C7)C(=CC6=N5)S(=O)(=O)O)Cl)S(=O)(=O)O

InChI

InChI=1S/C30H18Cl2N4O8S2/c31-25-28-30(44-22-12-20(34-16-9-5-2-6-10-16)24(46(40,41)42)14-18(22)36-28)26(32)27-29(25)43-21-11-19(33-15-7-3-1-4-8-15)23(45(37,38)39)13-17(21)35-27/h1-14,33,35H,(H,37,38,39)(H,40,41,42)

InChIKey

UTJRJMAJHDKFNR-UHFFFAOYSA-N

Compound name

10-anilino-6,13-dichloro-3-phenylimino-7H-[1,4]benzoxazino[2,3-b]phenoxazine-2,9-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]+	697.00158	235.8
[M+Na]+	718.98352	244.1
[M-H]-	694.98702	243.7
[M+NH4]+	714.02812	233.3
[M+K]+	734.95746	242.4
[M+H-H2O]+	678.99156	227.7
[M+HCOO]-	740.99250	229.3
[M+CH3COO]-	755.00815	239.9
[M+Na-2H]-	716.96897	249.5
[M]+	695.99375	246.0
[M]-	695.99485	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.00158

235.8

[M+Na]+

718.98352

244.1

[M-H]-

694.98702

243.7

[M+NH4]+

714.02812

233.3

[M+K]+

734.95746

242.4

[M+H-H2O]+

678.99156

227.7

[M+HCOO]-

740.99250

229.3

[M+CH3COO]-

755.00815

239.9

[M+Na-2H]-

716.96897

249.5

[M]+

695.99375

246.0

[M]-

695.99485

246.0

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

2,9-triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis(phenylamino)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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