CID 136247348

Ns00054583

Structural Information

Molecular Formula
C22H17N3O9S2
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=CC3=C(C4=CC=CC=C4C(=C3C(=C2S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C22H17N3O9S2/c1-11(26)23-12-6-8-13(9-7-12)24-25-17-10-16-18(22(36(32,33)34)21(17)35(29,30)31)20(28)15-5-3-2-4-14(15)19(16)27/h2-10,27-28H,1H3,(H,23,26)(H,29,30,31)(H,32,33,34)
InChIKey
IKVJHSQQJMFOIU-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)diazenyl]-9,10-dihydroxyanthracene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.04065 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.047926 213.0
[M+Na]+ 554.029868 218.9
[M-H]- 530.033374 217.7
[M+NH4]+ 549.074473 217.7
[M+K]+ 570.003808 215.2
[M+H-H2O]+ 514.037910 204.7
[M+HCOO]- 576.038851 222.4
[M+CH3COO]- 590.054501 246.0
[M+Na-2H]- 552.015316 223.7
[M]+ 531.04010142 220.2
[M]- 531.04119858 220.2
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.