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 207.7
[M+Na]+ 523.98626 211.8
[M-H]- 499.98976 210.3
[M+NH4]+ 519.03086 212.3
[M+K]+ 539.96020 205.3
[M+H-H2O]+ 483.99430 199.4
[M+HCOO]- 545.99524 213.3
[M+CH3COO]- 560.01089 234.7
[M+Na-2H]- 521.97171 220.5
[M]+ 500.99649 211.3
[M]- 500.99759 211.3
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.