CID 3038267

4-sulfo-4'-butoxythiocarbanilide sodium salt

Structural Information

Molecular Formula
C17H20N2O4S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C17H20N2O4S2/c1-2-3-12-23-15-8-4-13(5-9-15)18-17(24)19-14-6-10-16(11-7-14)25(20,21)22/h4-11H,2-3,12H2,1H3,(H2,18,19,24)(H,20,21,22)
InChIKey
KZEQHTUMEVQOHX-UHFFFAOYSA-N
Compound name
4-[(4-butoxyphenyl)carbamothioylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.08646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09374 184.5
[M+Na]+ 403.07568 193.3
[M+NH4]+ 398.12028 190.1
[M+K]+ 419.04962 184.7
[M-H]- 379.07918 187.0
[M+Na-2H]- 401.06113 190.1
[M]+ 380.08591 187.1
[M]- 380.08701 187.1
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.