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

20
Patents

484.0399 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.04718 207.0
[M+Na]+ 507.02912 214.5
[M-H]- 483.03262 212.2
[M+NH4]+ 502.07372 214.7
[M+K]+ 523.00306 207.9
[M+H-H2O]+ 467.03716 199.4
[M+HCOO]- 529.03810 214.7
[M+CH3COO]- 543.05375 237.5
[M+Na-2H]- 505.01457 213.9
[M]+ 484.03935 210.7
[M]- 484.04045 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.