CID 111645

Einecs 272-434-0

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 213.1
[M+Na]+ 538.00192 217.7
[M-H]- 514.00542 217.2
[M+NH4]+ 533.04652 218.0
[M+K]+ 553.97586 211.9
[M+H-H2O]+ 498.00996 204.4
[M+HCOO]- 560.01090 219.6
[M+CH3COO]- 574.02655 240.5
[M+Na-2H]- 535.98737 225.1
[M]+ 515.01215 219.0
[M]- 515.01325 219.0
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.