CID 3038353

Benzenesulfonic acid, p-((5-(3-(p-butoxyphenyl)-2-thioureido)-2-ethoxy-1-phenyl)methoxy)-, sodium salt

Structural Information

Molecular Formula
C26H30N2O6S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)COC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C26H30N2O6S2/c1-3-5-16-33-22-9-6-20(7-10-22)27-26(35)28-21-8-15-25(32-4-2)19(17-21)18-34-23-11-13-24(14-12-23)36(29,30)31/h6-15,17H,3-5,16,18H2,1-2H3,(H2,27,28,35)(H,29,30,31)
InChIKey
XNWHWPYIIALTLS-UHFFFAOYSA-N
Compound name
4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxyphenyl]methoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.15454 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.16182 223.0
[M+Na]+ 553.14376 225.7
[M-H]- 529.14726 229.2
[M+NH4]+ 548.18836 227.0
[M+K]+ 569.11770 218.9
[M+H-H2O]+ 513.15180 212.5
[M+HCOO]- 575.15274 233.4
[M+CH3COO]- 589.16839 243.8
[M+Na-2H]- 551.12921 223.9
[M]+ 530.15399 229.2
[M]- 530.15509 229.2
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.