CID 110177

68400-39-5

Structural Information

Molecular Formula
C23H19N5O12S4
SMILES
C1=CC(=CC=C1NCS(=O)(=O)O)N=NC2=CC=C(C=C2)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C23H19N5O12S4/c29-41(30,31)13-24-14-1-3-15(4-2-14)25-26-16-5-7-17(8-6-16)27-28-18-9-20-21(22(10-18)43(35,36)37)11-19(42(32,33)34)12-23(20)44(38,39)40/h1-12,24H,13H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
QZLXAAZGHCHUMZ-UHFFFAOYSA-N
Compound name
7-[[4-[[4-(sulfomethylamino)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.99133 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.99861 231.0
[M+Na]+ 707.98055 237.7
[M+NH4]+ 703.02515 234.8
[M+K]+ 723.95449 234.6
[M-H]- 683.98405 228.7
[M+Na-2H]- 705.96600 255.3
[M]+ 684.99078 233.0
[M]- 684.99188 233.0
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.