CID 17754181

(4-sulfamoyl-phenyl)-thiocarbamic acid o-(2-thiophen-3-yl-ethyl) ester

Structural Information

Molecular Formula
C13H14N2O3S3
SMILES
C1=CC(=CC=C1NC(=S)OCCC2=CSC=C2)S(=O)(=O)N
InChI
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
InChIKey
NXMUSVRWCFYOTJ-UHFFFAOYSA-N
Compound name
O-(2-thiophen-3-ylethyl) N-(4-sulfamoylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

342.01666 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.02394 177.4
[M+Na]+ 365.00588 184.3
[M-H]- 341.00938 182.1
[M+NH4]+ 360.05048 191.8
[M+K]+ 380.97982 176.4
[M+H-H2O]+ 325.01392 170.7
[M+HCOO]- 387.01486 185.8
[M+CH3COO]- 401.03051 206.3
[M+Na-2H]- 362.99133 178.1
[M]+ 342.01611 178.2
[M]- 342.01721 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe