PubChemLite - Litholrubine bk (C18H14N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)

InChIKey

JYNBEDVXQNFTOX-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic 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]+	387.06453	184.1
[M+Na]+	409.04647	192.1
[M-H]-	385.04997	190.9
[M+NH4]+	404.09107	195.5
[M+K]+	425.02041	188.1
[M+H-H2O]+	369.05451	176.1
[M+HCOO]-	431.05545	201.1
[M+CH3COO]-	445.07110	220.3
[M+Na-2H]-	407.03192	189.1
[M]+	386.05670	188.8
[M]-	386.05780	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.06453

184.1

[M+Na]+

409.04647

192.1

[M-H]-

385.04997

190.9

[M+NH4]+

404.09107

195.5

[M+K]+

425.02041

188.1

[M+H-H2O]+

369.05451

176.1

[M+HCOO]-

431.05545

201.1

[M+CH3COO]-

445.07110

220.3

[M+Na-2H]-

407.03192

189.1

[M]+

386.05670

188.8

[M]-

386.05780

188.8

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

Litholrubine bk

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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