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]+ 395.10938 189.3
[M+Na]+ 417.09132 193.6
[M-H]- 393.09482 193.1
[M+NH4]+ 412.13592 199.3
[M+K]+ 433.06526 186.6
[M+H-H2O]+ 377.09936 180.8
[M+HCOO]- 439.10030 200.5
[M+CH3COO]- 453.11595 217.7
[M+Na-2H]- 415.07677 191.0
[M]+ 394.10155 192.0
[M]- 394.10265 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.