CID 471810

Chembl353114

Structural Information

Molecular Formula
C18H17ClN2O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCCl
InChI
InChI=1S/C18H17ClN2O5S2/c1-12(22)21-28(25,26)14-8-6-13(7-9-14)20-18(24)15-4-2-3-5-16(15)27-17(23)10-11-19/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKey
JBXPHERYXKKYOQ-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 3-chloropropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.02673 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.03401 196.6
[M+Na]+ 463.01595 201.5
[M-H]- 439.01945 202.4
[M+NH4]+ 458.06055 206.1
[M+K]+ 478.98989 194.8
[M+H-H2O]+ 423.02399 189.5
[M+HCOO]- 485.02493 203.6
[M+CH3COO]- 499.04058 225.1
[M+Na-2H]- 461.00140 197.2
[M]+ 440.02618 202.3
[M]- 440.02728 202.3
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

No patent data available for this compound.