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 239.2
[M+Na]+ 707.98055 251.9
[M-H]- 683.98405 241.8
[M+NH4]+ 703.02515 245.3
[M+K]+ 723.95449 239.9
[M+H-H2O]+ 667.98859 226.6
[M+HCOO]- 729.98953 246.9
[M+CH3COO]- 744.00518 269.6
[M+Na-2H]- 705.96600 261.0
[M]+ 684.99078 274.8
[M]- 684.99188 274.8
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.