PubChemLite - Reactive blue 19 (C22H18N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)

InChIKey

VGPIJNLQDSYRBZ-UHFFFAOYSA-N

Compound name

1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]anthracene-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]+	583.01454	222.3
[M+Na]+	604.99648	225.2
[M-H]-	580.99998	223.2
[M+NH4]+	600.04108	223.8
[M+K]+	620.97042	220.1
[M+H-H2O]+	565.00452	214.9
[M+HCOO]-	627.00546	222.4
[M+CH3COO]-	641.02111	248.8
[M+Na-2H]-	602.98193	235.2
[M]+	582.00671	227.2
[M]-	582.00781	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.01454

222.3

[M+Na]+

604.99648

225.2

[M-H]-

580.99998

223.2

[M+NH4]+

600.04108

223.8

[M+K]+

620.97042

220.1

[M+H-H2O]+

565.00452

214.9

[M+HCOO]-

627.00546

222.4

[M+CH3COO]-

641.02111

248.8

[M+Na-2H]-

602.98193

235.2

[M]+

582.00671

227.2

[M]-

582.00781

227.2

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

Reactive blue 19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe