CID 3001547

165549-91-7

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OC(=O)OC(C)C

InChI

InChI=1S/C14H18ClNO4S/c1-8(2)18-13(21)16-10-5-6-11(15)12(7-10)20-14(17)19-9(3)4/h5-9H,1-4H3,(H,16,21)

InChIKey

AQSIBZSWJPOYIN-UHFFFAOYSA-N

Compound name

[2-chloro-5-(propan-2-yloxycarbothioylamino)phenyl] propan-2-yl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 331.0645 Da
Monoisotopic Mass: 4.5
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]+	332.071776	172.4
[M+Na]+	354.053718	178.5
[M-H]-	330.057224	176.2
[M+NH4]+	349.098323	187.6
[M+K]+	370.027658	175.6
[M+H-H2O]+	314.061760	166.9
[M+HCOO]-	376.062701	183.8
[M+CH3COO]-	390.078351	208.3
[M+Na-2H]-	352.039166	169.7
[M]+	331.06395142	180.0
[M]-	331.06504858	180.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.