CID 465813

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

Structural Information

Molecular Formula
C17H21NO4S
SMILES
CCCOC(=O)C1=CC(=C(C=C1)C)NC(=O)C2=C(OCCS2)C
InChI
InChI=1S/C17H21NO4S/c1-4-7-22-17(20)13-6-5-11(2)14(10-13)18-16(19)15-12(3)21-8-9-23-15/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)
InChIKey
NBPAFTCSAXVFEG-UHFFFAOYSA-N
Compound name
propyl 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

2
Patents

335.11914 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12642 178.6
[M+Na]+ 358.10836 183.5
[M-H]- 334.11186 185.5
[M+NH4]+ 353.15296 191.1
[M+K]+ 374.08230 181.5
[M+H-H2O]+ 318.11640 170.6
[M+HCOO]- 380.11734 193.3
[M+CH3COO]- 394.13299 211.1
[M+Na-2H]- 356.09381 177.7
[M]+ 335.11859 182.1
[M]- 335.11969 182.1
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