CID 503292

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

Structural Information

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

0
Patents

335.11914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12642 178.8
[M+Na]+ 358.10836 182.9
[M-H]- 334.11186 185.3
[M+NH4]+ 353.15296 191.0
[M+K]+ 374.08230 180.8
[M+H-H2O]+ 318.11640 170.6
[M+HCOO]- 380.11734 193.6
[M+CH3COO]- 394.13299 209.8
[M+Na-2H]- 356.09381 178.5
[M]+ 335.11859 181.8
[M]- 335.11969 181.8
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.