CID 3038257

4-sulfo-4'-pentyloxythiocarbanilide sodium salt

Structural Information

Molecular Formula
C18H22N2O4S2
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C18H22N2O4S2/c1-2-3-4-13-24-16-9-5-14(6-10-16)19-18(25)20-15-7-11-17(12-8-15)26(21,22)23/h5-12H,2-4,13H2,1H3,(H2,19,20,25)(H,21,22,23)
InChIKey
RNMDCBHOXRZWCV-UHFFFAOYSA-N
Compound name
4-[(4-pentoxyphenyl)carbamothioylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1021 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.109376 189.3
[M+Na]+ 417.091318 193.6
[M-H]- 393.094824 193.1
[M+NH4]+ 412.135923 199.3
[M+K]+ 433.065258 186.6
[M+H-H2O]+ 377.099360 180.8
[M+HCOO]- 439.100301 200.5
[M+CH3COO]- 453.115951 217.7
[M+Na-2H]- 415.076766 191.0
[M]+ 394.10155142 192.0
[M]- 394.10264858 192.0
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.