PubChemLite - Einecs 281-627-9 (C20H20N2O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O

InChI

InChI=1S/C20H20N2O11S3/c1-12-9-15(17(32-2)11-18(12)34(24,25)8-7-33-36(29,30)31)21-22-16-10-19(35(26,27)28)13-5-3-4-6-14(13)20(16)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)

InChIKey

HQWQFTNOKTZRTH-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-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]+	561.03023	221.4
[M+Na]+	583.01217	224.8
[M-H]-	559.01567	224.1
[M+NH4]+	578.05677	224.0
[M+K]+	598.98611	220.1
[M+H-H2O]+	543.02021	212.8
[M+HCOO]-	605.02115	225.4
[M+CH3COO]-	619.03680	244.8
[M+Na-2H]-	580.99762	232.5
[M]+	560.02240	229.9
[M]-	560.02350	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.03023

221.4

[M+Na]+

583.01217

224.8

[M-H]-

559.01567

224.1

[M+NH4]+

578.05677

224.0

[M+K]+

598.98611

220.1

[M+H-H2O]+

543.02021

212.8

[M+HCOO]-

605.02115

225.4

[M+CH3COO]-

619.03680

244.8

[M+Na-2H]-

580.99762

232.5

[M]+

560.02240

229.9

[M]-

560.02350

229.9

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

Einecs 281-627-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe