CID 465809

Schembl9203357

Structural Information

Molecular Formula
C16H19NO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC=CC(=C2)C(=O)OC(C)C
InChI
InChI=1S/C16H19NO4S/c1-10(2)21-16(19)12-5-4-6-13(9-12)17-15(18)14-11(3)20-7-8-22-14/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)
InChIKey
NVANQBVTXKZMRB-UHFFFAOYSA-N
Compound name
propan-2-yl 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

11
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 174.4
[M+Na]+ 344.09272 178.6
[M-H]- 320.09622 181.1
[M+NH4]+ 339.13732 187.1
[M+K]+ 360.06666 177.3
[M+H-H2O]+ 304.10076 166.6
[M+HCOO]- 366.10170 188.4
[M+CH3COO]- 380.11735 207.8
[M+Na-2H]- 342.07817 173.6
[M]+ 321.10295 176.5
[M]- 321.10405 176.5
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.