CID 465822

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

Structural Information

Molecular Formula
C19H23NO6S
SMILES
CCC(=O)OC1=C(C=C(C=C1)NC(=O)C2=C(OCCS2)C)C(=O)OC(C)C
InChI
InChI=1S/C19H23NO6S/c1-5-16(21)26-15-7-6-13(10-14(15)19(23)25-11(2)3)20-18(22)17-12(4)24-8-9-27-17/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,22)
InChIKey
CYRXONXUFBGMJX-UHFFFAOYSA-N
Compound name
propan-2-yl 5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-2-propanoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1246 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13188 192.1
[M+Na]+ 416.11382 195.2
[M-H]- 392.11732 198.5
[M+NH4]+ 411.15842 201.6
[M+K]+ 432.08776 194.8
[M+H-H2O]+ 376.12186 183.7
[M+HCOO]- 438.12280 204.6
[M+CH3COO]- 452.13845 222.0
[M+Na-2H]- 414.09927 188.7
[M]+ 393.12405 197.1
[M]- 393.12515 197.1
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

No patent data available for this compound.