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]+ 352.07686 183.3
[M+Na]+ 374.05880 190.9
[M-H]- 350.06230 191.4
[M+NH4]+ 369.10340 198.3
[M+K]+ 390.03274 186.9
[M+H-H2O]+ 334.06684 177.5
[M+HCOO]- 396.06778 195.9
[M+CH3COO]- 410.08343 212.4
[M+Na-2H]- 372.04425 180.0
[M]+ 351.06903 190.7
[M]- 351.07013 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.