CID 3001504

5-((r)-sec-butoxythiocarbonylamino)-2-chloro-benzoic acid isopropyl ester

Structural Information

Molecular Formula
C15H20ClNO3S
SMILES
CC[C@@H](C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC(C)C
InChI
InChI=1S/C15H20ClNO3S/c1-5-10(4)20-15(21)17-11-6-7-13(16)12(8-11)14(18)19-9(2)3/h6-10H,5H2,1-4H3,(H,17,21)/t10-/m1/s1
InChIKey
ZTIMVRKOMPXIIJ-SNVBAGLBSA-N
Compound name
propan-2-yl 5-[[(2R)-butan-2-yl]oxycarbothioylamino]-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.08524 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09252 173.9
[M+Na]+ 352.07446 179.6
[M-H]- 328.07796 177.5
[M+NH4]+ 347.11906 189.2
[M+K]+ 368.04840 175.9
[M+H-H2O]+ 312.08250 168.3
[M+HCOO]- 374.08344 184.7
[M+CH3COO]- 388.09909 209.8
[M+Na-2H]- 350.05991 170.5
[M]+ 329.08469 180.5
[M]- 329.08579 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.