CID 3000903

Uc-68

Structural Information

Molecular Formula
C17H18ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC(C)C
InChI
InChI=1S/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23)
InChIKey
RAVQXTOXTZWMKS-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

351.06958 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.076856 183.3
[M+Na]+ 374.058798 190.9
[M-H]- 350.062304 191.4
[M+NH4]+ 369.103403 198.3
[M+K]+ 390.032738 186.9
[M+H-H2O]+ 334.066840 177.5
[M+HCOO]- 396.067781 195.9
[M+CH3COO]- 410.083431 212.4
[M+Na-2H]- 372.044246 180.0
[M]+ 351.06903142 190.7
[M]- 351.07012858 190.7
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.