CID 480107

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

Structural Information

Molecular Formula

C₁₆H₂₀ClNO₄S

SMILES

CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(O)OC(C)C

InChI

InChI=1S/C16H20ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,19)

InChIKey

BAWWWXWXQQBMCB-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 357.08017 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.087446	179.5
[M+Na]+	380.069388	184.4
[M-H]-	356.072894	185.2
[M+NH4]+	375.113993	191.3
[M+K]+	396.043328	181.4
[M+H-H2O]+	340.077430	173.3
[M+HCOO]-	402.078371	187.5
[M+CH3COO]-	416.094021	211.7
[M+Na-2H]-	378.054836	177.5
[M]+	357.07962142	183.4
[M]-	357.08071858	183.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.