CID 3000934

178870-41-2

Structural Information

Molecular Formula
C18H20ClNO3S
SMILES
CCC(CC)OC(=O)C1=C(C=CC(=C1)NC(=S)C2=C(OC=C2)C)Cl
InChI
InChI=1S/C18H20ClNO3S/c1-4-13(5-2)23-18(21)15-10-12(6-7-16(15)19)20-17(24)14-8-9-22-11(14)3/h6-10,13H,4-5H2,1-3H3,(H,20,24)
InChIKey
CTLMMAJRCKYLRQ-UHFFFAOYSA-N
Compound name
pentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.08524 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09252 187.9
[M+Na]+ 388.07446 195.1
[M-H]- 364.07796 195.8
[M+NH4]+ 383.11906 202.3
[M+K]+ 404.04840 190.8
[M+H-H2O]+ 348.08250 181.9
[M+HCOO]- 410.08344 200.2
[M+CH3COO]- 424.09909 215.3
[M+Na-2H]- 386.05991 184.1
[M]+ 365.08469 195.6
[M]- 365.08579 195.6
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.