CID 465804

Schembl9196732

Structural Information

Molecular Formula
C17H20ClNO4S
SMILES
CCC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C17H20ClNO4S/c1-4-14-15(24-8-7-22-14)16(20)19-11-5-6-13(18)12(9-11)17(21)23-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)
InChIKey
CJHMGLHWNHMSFQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(6-ethyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

369.08017 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08745 183.7
[M+Na]+ 392.06939 189.0
[M-H]- 368.07289 190.7
[M+NH4]+ 387.11399 195.7
[M+K]+ 408.04333 186.0
[M+H-H2O]+ 352.07743 177.0
[M+HCOO]- 414.07837 193.0
[M+CH3COO]- 428.09402 215.6
[M+Na-2H]- 390.05484 181.5
[M]+ 369.07962 188.9
[M]- 369.08072 188.9
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

patents stripe