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]+ 424.06316 194.6
[M+Na]+ 446.04510 198.2
[M-H]- 422.04860 201.1
[M+NH4]+ 441.08970 203.6
[M+K]+ 462.01904 194.4
[M+H-H2O]+ 406.05314 185.2
[M+HCOO]- 468.05408 208.4
[M+CH3COO]- 482.06973 229.1
[M+Na-2H]- 444.03055 197.2
[M]+ 423.05533 199.9
[M]- 423.05643 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.