CID 507310

Schembl9198342

Structural Information

Molecular Formula
C16H19NO4S
SMILES
CCOC(=O)C1=CC(=C(C=C1)C)NC(=O)C2=C(OCCS2)C
InChI
InChI=1S/C16H19NO4S/c1-4-20-16(19)12-6-5-10(2)13(9-12)17-15(18)14-11(3)21-7-8-22-14/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKey
KVROEADXCRJSDO-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-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

321.1035 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11078 174.1
[M+Na]+ 344.09272 179.5
[M-H]- 320.09622 181.2
[M+NH4]+ 339.13732 187.2
[M+K]+ 360.06666 177.7
[M+H-H2O]+ 304.10076 166.4
[M+HCOO]- 366.10170 189.2
[M+CH3COO]- 380.11735 208.1
[M+Na-2H]- 342.07817 173.7
[M]+ 321.10295 177.3
[M]- 321.10405 177.3
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

No patent data available for this compound.