CID 44151773

18048-61-8

Structural Information

Molecular Formula
C18H19N3O7S2
SMILES
CC(=O)C(C(=O)NC1=C(C=CC(=C1)OC)OC)N=NC2=CC=C(C=C2)SS(=O)(=O)O
InChI
InChI=1S/C18H19N3O7S2/c1-11(22)17(18(23)19-15-10-13(27-2)6-9-16(15)28-3)21-20-12-4-7-14(8-5-12)29-30(24,25)26/h4-10,17H,1-3H3,(H,19,23)(H,24,25,26)
InChIKey
LKCNLIQFCVXJFF-UHFFFAOYSA-N
Compound name
1,4-dimethoxy-2-[[3-oxo-2-[(4-sulfosulfanylphenyl)diazenyl]butanoyl]amino]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.06644 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07372 201.1
[M+Na]+ 476.05566 204.5
[M-H]- 452.05916 207.6
[M+NH4]+ 471.10026 208.9
[M+K]+ 492.02960 201.4
[M+H-H2O]+ 436.06370 191.4
[M+HCOO]- 498.06464 214.7
[M+CH3COO]- 512.08029 235.5
[M+Na-2H]- 474.04111 203.2
[M]+ 453.06589 208.4
[M]- 453.06699 208.4
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.