CID 84511

Uniblue sodium

Structural Information

Molecular Formula
C22H16N2O7S2
SMILES
C=CS(=O)(=O)C1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H16N2O7S2/c1-2-32(27,28)16-10-6-5-9-14(16)24-15-11-17(33(29,30)31)20(23)19-18(15)21(25)12-7-3-4-8-13(12)22(19)26/h2-11,24H,1,23H2,(H,29,30,31)
InChIKey
JHOSQNVNNBBDAX-UHFFFAOYSA-N
Compound name
1-amino-4-(2-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

484.0399 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.047176 207.0
[M+Na]+ 507.029118 214.5
[M-H]- 483.032624 212.2
[M+NH4]+ 502.073723 214.7
[M+K]+ 523.003058 207.9
[M+H-H2O]+ 467.037160 199.4
[M+HCOO]- 529.038101 214.7
[M+CH3COO]- 543.053751 237.5
[M+Na-2H]- 505.014566 213.9
[M]+ 484.03935142 210.7
[M]- 484.04044858 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.