PubChemLite - Reactive blue 4 (C23H14Cl2N6O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)N

InChI

InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)

InChIKey

RTLULCVBFCRQKI-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dioxoanthracene-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]+	636.97648	228.4
[M+Na]+	658.95842	236.5
[M-H]-	634.96192	232.9
[M+NH4]+	654.00302	227.1
[M+K]+	674.93236	231.0
[M+H-H2O]+	618.96646	221.9
[M+HCOO]-	680.96740	224.6
[M+CH3COO]-	694.98305	262.1
[M+Na-2H]-	656.94387	237.8
[M]+	635.96865	235.9
[M]-	635.96975	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.97648

228.4

[M+Na]+

658.95842

236.5

[M-H]-

634.96192

232.9

[M+NH4]+

654.00302

227.1

[M+K]+

674.93236

231.0

[M+H-H2O]+

618.96646

221.9

[M+HCOO]-

680.96740

224.6

[M+CH3COO]-

694.98305

262.1

[M+Na-2H]-

656.94387

237.8

[M]+

635.96865

235.9

[M]-

635.96975

235.9

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

Reactive blue 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe