CID 465817

Schembl9196974

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CCCC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C16H18ClNO4S/c1-3-4-13-14(23-8-7-22-13)15(19)18-10-5-6-12(17)11(9-10)16(20)21-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKey
FKEABJUHGAJZPP-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-[(6-propyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

355.0645 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 179.7
[M+Na]+ 378.05372 185.7
[M-H]- 354.05722 186.8
[M+NH4]+ 373.09832 192.4
[M+K]+ 394.02766 182.3
[M+H-H2O]+ 338.06176 173.0
[M+HCOO]- 400.06270 190.3
[M+CH3COO]- 414.07835 211.7
[M+Na-2H]- 376.03917 179.0
[M]+ 355.06395 185.0
[M]- 355.06505 185.0
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