PubChemLite - 68084-24-2 (C22H15N7O11S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O)[N+](=O)[O-]

InChI

InChI=1S/C22H15N7O11S2/c23-19-18-11(9-16(41(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(31)32)10-17(42(38,39)40)21(22(18)30)27-25-13-3-7-15(8-4-13)29(33)34/h1-10,30H,23H2,(H,35,36,37)(H,38,39,40)

InChIKey

DLXYNWYHZXKBET-UHFFFAOYSA-N

Compound name

4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)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]+	618.03438	223.2
[M+Na]+	640.01632	233.1
[M-H]-	616.01982	228.4
[M+NH4]+	635.06092	231.3
[M+K]+	655.99026	226.7
[M+H-H2O]+	600.02436	212.6
[M+HCOO]-	662.02530	233.1
[M+CH3COO]-	676.04095	254.2
[M+Na-2H]-	638.00177	266.7
[M]+	617.02655	281.3
[M]-	617.02765	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.03438

223.2

[M+Na]+

640.01632

233.1

[M-H]-

616.01982

228.4

[M+NH4]+

635.06092

231.3

[M+K]+

655.99026

226.7

[M+H-H2O]+

600.02436

212.6

[M+HCOO]-

662.02530

233.1

[M+CH3COO]-

676.04095

254.2

[M+Na-2H]-

638.00177

266.7

[M]+

617.02655

281.3

[M]-

617.02765

281.3

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

68084-24-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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