CID 402930

Nsc717343

Structural Information

Molecular Formula
C18H20ClN3O4S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N)SC(=O)NCCCCl
InChI
InChI=1S/C18H20ClN3O4S2/c19-10-3-11-21-18(24)27-16-5-2-1-4-15(16)17(23)22-12-13-6-8-14(9-7-13)28(20,25)26/h1-2,4-9H,3,10-12H2,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKey
ZHNIQCSLORONEZ-UHFFFAOYSA-N
Compound name
S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] N-(3-chloropropyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

441.05838 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06566 197.7
[M+Na]+ 464.04760 202.0
[M-H]- 440.05110 202.5
[M+NH4]+ 459.09220 206.8
[M+K]+ 480.02154 194.3
[M+H-H2O]+ 424.05564 190.2
[M+HCOO]- 486.05658 205.5
[M+CH3COO]- 500.07223 227.6
[M+Na-2H]- 462.03305 198.7
[M]+ 441.05783 201.4
[M]- 441.05893 201.4
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