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 185.3
[M+Na]+ 403.07568 190.1
[M-H]- 379.07918 189.3
[M+NH4]+ 398.12028 195.9
[M+K]+ 419.04962 183.2
[M+H-H2O]+ 363.08372 177.0
[M+HCOO]- 425.08466 196.8
[M+CH3COO]- 439.10031 214.8
[M+Na-2H]- 401.06113 187.4
[M]+ 380.08591 187.7
[M]- 380.08701 187.7
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.