CID 465823

2-methoxycarbonyloxy-5-{[1-(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)-methanoyl]-amino}-benzoic acid isopropyl ester

Structural Information

Molecular Formula
C18H21NO7S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)OC(=O)OC)C(=O)OC(C)C
InChI
InChI=1S/C18H21NO7S/c1-10(2)25-17(21)13-9-12(5-6-14(13)26-18(22)23-4)19-16(20)15-11(3)24-7-8-27-15/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKey
ILVNGNPFNYYEBT-UHFFFAOYSA-N
Compound name
propan-2-yl 2-methoxycarbonyloxy-5-[(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

395.10388 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11116 190.4
[M+Na]+ 418.09310 193.8
[M-H]- 394.09660 197.0
[M+NH4]+ 413.13770 199.8
[M+K]+ 434.06704 194.3
[M+H-H2O]+ 378.10114 182.0
[M+HCOO]- 440.10208 203.5
[M+CH3COO]- 454.11773 220.7
[M+Na-2H]- 416.07855 187.8
[M]+ 395.10333 196.5
[M]- 395.10443 196.5
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.