CID 465794

Cyclobutylmethyl 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)OCC3CCC3
InChI
InChI=1S/C18H20ClNO4S/c1-11-16(25-8-7-23-11)17(21)20-13-5-6-15(19)14(9-13)18(22)24-10-12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKey
OJZXGTVOXDJSSS-UHFFFAOYSA-N
Compound name
cyclobutylmethyl 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

0
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 178.5
[M+Na]+ 404.06939 181.0
[M-H]- 380.07289 187.1
[M+NH4]+ 399.11399 183.1
[M+K]+ 420.04333 181.2
[M+H-H2O]+ 364.07743 164.8
[M+HCOO]- 426.07837 186.7
[M+CH3COO]- 440.09402 218.2
[M+Na-2H]- 402.05484 176.8
[M]+ 381.07962 189.9
[M]- 381.08072 189.9
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

No patent data available for this compound.