PubChemLite - 4-[[7-(4-carboxyphenyl)azo-1,8-dihydroxy-3,6-disulfo-2-naphthyl]azo]benzoic acid (C24H16N4O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C(=O)O)O)O

InChI

InChI=1S/C24H16N4O12S2/c29-21-18-13(9-16(41(35,36)37)19(21)27-25-14-5-1-11(2-6-14)23(31)32)10-17(42(38,39)40)20(22(18)30)28-26-15-7-3-12(4-8-15)24(33)34/h1-10,29-30H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)

InChIKey

REIWIDUIXGHWAO-UHFFFAOYSA-N

Compound name

4-[[7-[(4-carboxyphenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic 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]+	617.02788	232.6
[M+Na]+	639.00982	242.3
[M-H]-	615.01332	234.5
[M+NH4]+	634.05442	237.6
[M+K]+	654.98376	231.6
[M+H-H2O]+	599.01786	217.5
[M+HCOO]-	661.01880	239.4
[M+CH3COO]-	675.03445	264.6
[M+Na-2H]-	636.99527	257.1
[M]+	616.02005	265.0
[M]-	616.02115	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.02788

232.6

[M+Na]+

639.00982

242.3

[M-H]-

615.01332

234.5

[M+NH4]+

634.05442

237.6

[M+K]+

654.98376

231.6

[M+H-H2O]+

599.01786

217.5

[M+HCOO]-

661.01880

239.4

[M+CH3COO]-

675.03445

264.6

[M+Na-2H]-

636.99527

257.1

[M]+

616.02005

265.0

[M]-

616.02115

265.0

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

4-[[7-(4-carboxyphenyl)azo-1,8-dihydroxy-3,6-disulfo-2-naphthyl]azo]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe