CID 465825

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

Structural Information

Molecular Formula
C20H24ClNO4S
SMILES
CC1CCCCC1OC(=O)C2=C(C=CC(=C2)NC(=O)C3=C(OCCS3)C)Cl
InChI
InChI=1S/C20H24ClNO4S/c1-12-5-3-4-6-17(12)26-20(24)15-11-14(7-8-16(15)21)22-19(23)18-13(2)25-9-10-27-18/h7-8,11-12,17H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKey
CNPSJDDMSPNTMT-UHFFFAOYSA-N
Compound name
(2-methylcyclohexyl) 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

409.11145 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11873 194.8
[M+Na]+ 432.10067 198.2
[M-H]- 408.10417 203.8
[M+NH4]+ 427.14527 204.7
[M+K]+ 448.07461 194.6
[M+H-H2O]+ 392.10871 187.1
[M+HCOO]- 454.10965 201.2
[M+CH3COO]- 468.12530 222.0
[M+Na-2H]- 430.08612 191.4
[M]+ 409.11090 195.4
[M]- 409.11200 195.4
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.