CID 465824

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

Structural Information

Molecular Formula
C19H22ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3
InChI
InChI=1S/C19H22ClNO4S/c1-12-17(26-10-9-24-12)18(22)21-13-7-8-16(20)15(11-13)19(23)25-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,21,22)
InChIKey
XUVHEAOARDDTHU-UHFFFAOYSA-N
Compound name
cyclohexyl 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

395.0958 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10308 190.3
[M+Na]+ 418.08502 193.4
[M-H]- 394.08852 199.2
[M+NH4]+ 413.12962 200.5
[M+K]+ 434.05896 189.8
[M+H-H2O]+ 378.09306 182.6
[M+HCOO]- 440.09400 197.2
[M+CH3COO]- 454.10965 217.8
[M+Na-2H]- 416.07047 188.1
[M]+ 395.09525 190.2
[M]- 395.09635 190.2
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.