CID 117390

27391-26-0

Structural Information

Molecular Formula
C17H17N3O6S2
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)OC)N=NC2=CC=C(C=C2)SS(=O)(=O)O
InChI
InChI=1S/C17H17N3O6S2/c1-11(21)16(17(22)18-12-3-7-14(26-2)8-4-12)20-19-13-5-9-15(10-6-13)27-28(23,24)25/h3-10,16H,1-2H3,(H,18,22)(H,23,24,25)
InChIKey
GZHGYMWESAAAKO-UHFFFAOYSA-N
Compound name
1-methoxy-4-[[3-oxo-2-[(4-sulfosulfanylphenyl)diazenyl]butanoyl]amino]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.05588 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.063156 194.6
[M+Na]+ 446.045098 198.2
[M-H]- 422.048604 201.1
[M+NH4]+ 441.089703 203.6
[M+K]+ 462.019038 194.4
[M+H-H2O]+ 406.053140 185.2
[M+HCOO]- 468.054081 208.4
[M+CH3COO]- 482.069731 229.1
[M+Na-2H]- 444.030546 197.2
[M]+ 423.05533142 199.9
[M]- 423.05642858 199.9
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.