PubChemLite - Sodium 3-((3-(((2,4-dimethylphenyl)amino)carbonyl)-2-hydroxy-1-naphthyl)azo)-4-hydroxybenzenesulphonate (C25H21N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)C

InChI

InChI=1S/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)

InChIKey

LZBFYQQOKGIGIS-UHFFFAOYSA-N

Compound name

3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonic 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]+	492.12238	213.5
[M+Na]+	514.10432	220.0
[M-H]-	490.10782	223.0
[M+NH4]+	509.14892	220.0
[M+K]+	530.07826	215.5
[M+H-H2O]+	474.11236	203.4
[M+HCOO]-	536.11330	230.1
[M+CH3COO]-	550.12895	244.8
[M+Na-2H]-	512.08977	217.5
[M]+	491.11455	217.8
[M]-	491.11565	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.12238

213.5

[M+Na]+

514.10432

220.0

[M-H]-

490.10782

223.0

[M+NH4]+

509.14892

220.0

[M+K]+

530.07826

215.5

[M+H-H2O]+

474.11236

203.4

[M+HCOO]-

536.11330

230.1

[M+CH3COO]-

550.12895

244.8

[M+Na-2H]-

512.08977

217.5

[M]+

491.11455

217.8

[M]-

491.11565

217.8

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

Sodium 3-((3-(((2,4-dimethylphenyl)amino)carbonyl)-2-hydroxy-1-naphthyl)azo)-4-hydroxybenzenesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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