CID 3000948

178870-42-3

Structural Information

Molecular Formula
C19H22ClNO3S
SMILES
CCC(CC)COC(=O)C1=C(C=CC(=C1)NC(=S)C2=C(OC=C2)C)Cl
InChI
InChI=1S/C19H22ClNO3S/c1-4-13(5-2)11-24-19(22)16-10-14(6-7-17(16)20)21-18(25)15-8-9-23-12(15)3/h6-10,13H,4-5,11H2,1-3H3,(H,21,25)
InChIKey
PVQWXQYGSYSCDG-UHFFFAOYSA-N
Compound name
2-ethylbutyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.1009 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10818 192.4
[M+Na]+ 402.09012 199.2
[M-H]- 378.09362 200.1
[M+NH4]+ 397.13472 206.3
[M+K]+ 418.06406 194.7
[M+H-H2O]+ 362.09816 186.2
[M+HCOO]- 424.09910 204.4
[M+CH3COO]- 438.11475 218.2
[M+Na-2H]- 400.07557 188.2
[M]+ 379.10035 200.4
[M]- 379.10145 200.4
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.