PubChemLite - Direct violet 9 (C30H25N5O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C30H25N5O8S2/c1-18-14-26(27(43-2)17-25(18)33-32-21-8-11-23(12-9-21)44(37,38)39)34-35-29-28(45(40,41)42)16-19-15-22(10-13-24(19)30(29)36)31-20-6-4-3-5-7-20/h3-17,31,36H,1-2H3,(H,37,38,39)(H,40,41,42)

InChIKey

POHJIWSCJNKSOQ-UHFFFAOYSA-N

Compound name

7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic 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]+	648.12172	244.7
[M+Na]+	670.10366	248.6
[M-H]-	646.10716	257.0
[M+NH4]+	665.14826	244.5
[M+K]+	686.07760	244.8
[M+H-H2O]+	630.11170	232.1
[M+HCOO]-	692.11264	259.7
[M+CH3COO]-	706.12829	276.9
[M+Na-2H]-	668.08911	255.6
[M]+	647.11389	251.6
[M]-	647.11499	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.12172

244.7

[M+Na]+

670.10366

248.6

[M-H]-

646.10716

257.0

[M+NH4]+

665.14826

244.5

[M+K]+

686.07760

244.8

[M+H-H2O]+

630.11170

232.1

[M+HCOO]-

692.11264

259.7

[M+CH3COO]-

706.12829

276.9

[M+Na-2H]-

668.08911

255.6

[M]+

647.11389

251.6

[M]-

647.11499

251.6

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

Direct violet 9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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