CID 111645

68834-08-2

Structural Information

Molecular Formula
C18H17N3O9S3
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)NS(=O)(=O)C
InChI
InChI=1S/C18H17N3O9S3/c1-30-16-9-11(6-7-15(16)21-31(2,22)23)19-20-12-8-14-13(18(10-12)33(27,28)29)4-3-5-17(14)32(24,25)26/h3-10,21H,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKey
ROWHQOFXHWIFGG-UHFFFAOYSA-N
Compound name
3-[[4-(methanesulfonamido)-3-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0127 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.01998 210.4
[M+Na]+ 538.00192 217.0
[M+NH4]+ 533.04652 212.6
[M+K]+ 553.97586 210.6
[M-H]- 514.00542 210.4
[M+Na-2H]- 535.98737 215.0
[M]+ 515.01215 212.3
[M]- 515.01325 212.3
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.