CID 507307

Schembl9198161

Structural Information

Molecular Formula
C15H17NO4S
SMILES
CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=C(OCCS2)C
InChI
InChI=1S/C15H17NO4S/c1-3-19-15(18)11-5-4-6-12(9-11)16-14(17)13-10(2)20-7-8-21-13/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)
InChIKey
PTNYFWLNTJNHOY-UHFFFAOYSA-N
Compound name
ethyl 3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

307.08783 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09511 169.9
[M+Na]+ 330.07705 174.9
[M-H]- 306.08055 176.8
[M+NH4]+ 325.12165 183.3
[M+K]+ 346.05099 173.2
[M+H-H2O]+ 290.08509 162.1
[M+HCOO]- 352.08603 185.3
[M+CH3COO]- 366.10168 203.8
[M+Na-2H]- 328.06250 170.6
[M]+ 307.08728 172.3
[M]- 307.08838 172.3
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