CID 465793

Cyclopentyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

Structural Information

Molecular Formula
C18H20ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCC3
InChI
InChI=1S/C18H20ClNO4S/c1-11-16(25-9-8-23-11)17(21)20-12-6-7-15(19)14(10-12)18(22)24-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,20,21)
InChIKey
UVKRAWUBAHWPHP-UHFFFAOYSA-N
Compound name
cyclopentyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.08017 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08745 188.9
[M+Na]+ 404.06939 193.6
[M-H]- 380.07289 198.7
[M+NH4]+ 399.11399 201.9
[M+K]+ 420.04333 190.1
[M+H-H2O]+ 364.07743 182.4
[M+HCOO]- 426.07837 198.3
[M+CH3COO]- 440.09402 214.2
[M+Na-2H]- 402.05484 185.3
[M]+ 381.07962 190.7
[M]- 381.08072 190.7
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