CID 3038342

33312-73-1

Structural Information

Molecular Formula
C25H28N2O6S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)COC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C25H28N2O6S2/c1-3-4-15-32-21-8-5-19(6-9-21)26-25(34)27-20-7-14-24(31-2)18(16-20)17-33-22-10-12-23(13-11-22)35(28,29)30/h5-14,16H,3-4,15,17H2,1-2H3,(H2,26,27,34)(H,28,29,30)
InChIKey
AFBAUOMLNVDPPY-UHFFFAOYSA-N
Compound name
4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-methoxyphenyl]methoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.13885 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.14613 217.8
[M+Na]+ 539.12807 227.5
[M+NH4]+ 534.17267 222.1
[M+K]+ 555.10201 218.2
[M-H]- 515.13157 222.0
[M+Na-2H]- 537.11352 224.8
[M]+ 516.13830 221.1
[M]- 516.13940 221.1
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.