CID 117069

71205-48-6

Structural Information

Molecular Formula
C24H20N4O12S4
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=NC3=C(C=CC4=C3C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O12S4/c25-15-5-3-13(21(9-15)42(32,33)34)1-2-14-4-6-16(10-22(14)43(35,36)37)27-28-24-19-11-17(41(29,30)31)12-23(44(38,39)40)18(19)7-8-20(24)26/h1-12H,25-26H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
XMKUUZWLWRVZPZ-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.99603 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.00331 236.6
[M+Na]+ 706.98525 250.1
[M-H]- 682.98875 239.5
[M+NH4]+ 702.02985 243.1
[M+K]+ 722.95919 237.8
[M+H-H2O]+ 666.99329 224.6
[M+HCOO]- 728.99423 244.7
[M+CH3COO]- 743.00988 266.9
[M+Na-2H]- 704.97070 258.3
[M]+ 683.99548 271.8
[M]- 683.99658 271.8
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.