CID 3001525

135813-00-2

Structural Information

Molecular Formula

C₁₆H₂₀ClNO₄S

SMILES

CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OCC2(COC2)C)Cl

InChI

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

InChIKey

OOXDNWKNHFWPEV-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-[(3-methyloxetan-3-yl)methoxycarbothioylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 357.08017 Da
Monoisotopic Mass: 3.7
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	176.6
[M+Na]+	380.069388	180.0
[M-H]-	356.072894	182.9
[M+NH4]+	375.113993	184.3
[M+K]+	396.043328	181.0
[M+H-H2O]+	340.077430	165.1
[M+HCOO]-	402.078371	185.6
[M+CH3COO]-	416.094021	214.2
[M+Na-2H]-	378.054836	175.8
[M]+	357.07962142	191.5
[M]-	357.08071858	191.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.