CID 3001537

165549-80-4

Structural Information

Molecular Formula
C16H20ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC2CCCC2
InChI
InChI=1S/C16H20ClNO3S/c1-10(2)20-16(22)18-11-7-8-14(17)13(9-11)15(19)21-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,18,22)
InChIKey
BZIYPXOFOCURNX-UHFFFAOYSA-N
Compound name
cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.08524 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09252 180.4
[M+Na]+ 364.07446 185.5
[M-H]- 340.07796 186.8
[M+NH4]+ 359.11906 196.7
[M+K]+ 380.04840 181.2
[M+H-H2O]+ 324.08250 174.6
[M+HCOO]- 386.08344 191.4
[M+CH3COO]- 400.09909 208.2
[M+Na-2H]- 362.05991 175.9
[M]+ 341.08469 183.7
[M]- 341.08579 183.7
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.