CID 3038263

Benzenesulfonic acid, 2-ethoxy-5-(3-(p-ethoxyphenyl)-2-thioureido)-, sodium salt

Structural Information

Molecular Formula
C17H20N2O5S2
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)S(=O)(=O)O
InChI
InChI=1S/C17H20N2O5S2/c1-3-23-14-8-5-12(6-9-14)18-17(25)19-13-7-10-15(24-4-2)16(11-13)26(20,21)22/h5-11H,3-4H2,1-2H3,(H2,18,19,25)(H,20,21,22)
InChIKey
WEORTSRFHJMMAP-UHFFFAOYSA-N
Compound name
2-ethoxy-5-[(4-ethoxyphenyl)carbamothioylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08136 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08864 188.4
[M+Na]+ 419.07058 193.5
[M-H]- 395.07408 192.7
[M+NH4]+ 414.11518 198.4
[M+K]+ 435.04452 187.4
[M+H-H2O]+ 379.07862 180.0
[M+HCOO]- 441.07956 200.1
[M+CH3COO]- 455.09521 218.3
[M+Na-2H]- 417.05603 190.3
[M]+ 396.08081 192.6
[M]- 396.08191 192.6
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.