PubChemLite - 149440-01-7 (C18H16N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)O)OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O

InChI

InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)

InChIKey

UQWIHFJXDRNUDP-UHFFFAOYSA-N

Compound name

6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)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]+	453.04210	198.2
[M+Na]+	475.02404	205.6
[M-H]-	451.02754	203.8
[M+NH4]+	470.06864	206.6
[M+K]+	490.99798	201.2
[M+H-H2O]+	435.03208	190.2
[M+HCOO]-	497.03302	209.3
[M+CH3COO]-	511.04867	229.3
[M+Na-2H]-	473.00949	205.4
[M]+	452.03427	205.7
[M]-	452.03537	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.04210

198.2

[M+Na]+

475.02404

205.6

[M-H]-

451.02754

203.8

[M+NH4]+

470.06864

206.6

[M+K]+

490.99798

201.2

[M+H-H2O]+

435.03208

190.2

[M+HCOO]-

497.03302

209.3

[M+CH3COO]-

511.04867

229.3

[M+Na-2H]-

473.00949

205.4

[M]+

452.03427

205.7

[M]-

452.03537

205.7

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

149440-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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