CID 3038259

3-sulfo-4'-pentyloxythiocarbanilide sodium salt

Structural Information

Molecular Formula
C18H22N2O4S2
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C18H22N2O4S2/c1-2-3-4-12-24-16-10-8-14(9-11-16)19-18(25)20-15-6-5-7-17(13-15)26(21,22)23/h5-11,13H,2-4,12H2,1H3,(H2,19,20,25)(H,21,22,23)
InChIKey
WAZIAELLPRNURM-UHFFFAOYSA-N
Compound name
3-[(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 188.6
[M+Na]+ 417.09132 197.1
[M+NH4]+ 412.13592 194.0
[M+K]+ 433.06526 188.3
[M-H]- 393.09482 191.0
[M+Na-2H]- 415.07677 194.0
[M]+ 394.10155 191.1
[M]- 394.10265 191.1
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.