CID 404023

Nsc720079

Structural Information

Molecular Formula
C14H21N3O4S2
SMILES
CCCCNC(=O)SC1=CC=CC=C1C(=O)NCCS(=O)(=O)N
InChI
InChI=1S/C14H21N3O4S2/c1-2-3-8-17-14(19)22-12-7-5-4-6-11(12)13(18)16-9-10-23(15,20)21/h4-7H,2-3,8-10H2,1H3,(H,16,18)(H,17,19)(H2,15,20,21)
InChIKey
XXXSLWNNPFFWJK-UHFFFAOYSA-N
Compound name
S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

359.09735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10463 180.8
[M+Na]+ 382.08657 183.9
[M-H]- 358.09007 181.9
[M+NH4]+ 377.13117 192.1
[M+K]+ 398.06051 178.3
[M+H-H2O]+ 342.09461 172.4
[M+HCOO]- 404.09555 192.3
[M+CH3COO]- 418.11120 215.2
[M+Na-2H]- 380.07202 181.0
[M]+ 359.09680 182.6
[M]- 359.09790 182.6
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

patents stripe