CID 480110

Isopropyl 2-chloro-5-[(2-trifluoromethyl-5,6-dihydro-1,4-oxathiin-3-carbonyl) amino]benzoate

Structural Information

Molecular Formula
C16H17ClF3NO4S
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)C(F)(F)F)Cl)O
InChI
InChI=1S/C16H17ClF3NO4S/c1-8(2)25-15(23)10-7-9(3-4-11(10)17)21-14(22)12-13(16(18,19)20)24-5-6-26-12/h3-4,7-8,15,23H,5-6H2,1-2H3,(H,21,22)
InChIKey
PODBMCJVHKNINA-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.05188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05916 185.4
[M+Na]+ 434.04110 190.7
[M-H]- 410.04460 187.1
[M+NH4]+ 429.08570 194.9
[M+K]+ 450.01504 187.0
[M+H-H2O]+ 394.04914 176.7
[M+HCOO]- 456.05008 188.8
[M+CH3COO]- 470.06573 219.5
[M+Na-2H]- 432.02655 183.1
[M]+ 411.05133 185.5
[M]- 411.05243 185.5
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.