CID 3001548

165549-93-9

Structural Information

Molecular Formula
C15H20ClNO4S
SMILES
CCOC(=O)C(C)OC1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C15H20ClNO4S/c1-5-19-14(18)10(4)21-13-8-11(6-7-12(13)16)17-15(22)20-9(2)3/h6-10H,5H2,1-4H3,(H,17,22)
InChIKey
FNQAVNUUDDFTBD-UHFFFAOYSA-N
Compound name
ethyl 2-[2-chloro-5-(propan-2-yloxycarbothioylamino)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.08017 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08745 176.7
[M+Na]+ 368.06939 182.2
[M-H]- 344.07289 180.2
[M+NH4]+ 363.11399 191.2
[M+K]+ 384.04333 179.1
[M+H-H2O]+ 328.07743 170.9
[M+HCOO]- 390.07837 187.8
[M+CH3COO]- 404.09402 211.8
[M+Na-2H]- 366.05484 173.5
[M]+ 345.07962 184.7
[M]- 345.08072 184.7
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.