CID 72744

62669-67-4

Structural Information

Molecular Formula
C22H16N2O7S2
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H16N2O7S2/c1-2-32(27,28)13-9-7-12(8-10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h2-11,24H,1,23H2,(H,29,30,31)
InChIKey
NHVANJGFAFQZEE-UHFFFAOYSA-N
Compound name
1-amino-4-(4-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
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

literature stripe

Patent stripe

patents stripe