CID 106540

68084-13-9

Structural Information

Molecular Formula
C17H15N3O9S3
SMILES
C1=CC(=CC=C1NCS(=O)(=O)O)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H15N3O9S3/c21-30(22,23)10-18-12-3-5-13(6-4-12)19-20-14-2-1-11-7-15(31(24,25)26)9-17(16(11)8-14)32(27,28)29/h1-9,18H,10H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
ZEAJDQJUHIRVGY-UHFFFAOYSA-N
Compound name
7-[[4-(sulfomethylamino)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.99704 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.00432 204.1
[M+Na]+ 523.98626 210.0
[M+NH4]+ 519.03086 206.1
[M+K]+ 539.96020 204.1
[M-H]- 499.98976 203.6
[M+Na-2H]- 521.97171 208.7
[M]+ 500.99649 205.6
[M]- 500.99759 205.6
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.