CID 507309

Schembl9198177

Structural Information

Molecular Formula
C16H18FNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=C(C=CC(=C2)C(=O)OC(C)C)F
InChI
InChI=1S/C16H18FNO4S/c1-9(2)22-16(20)11-4-5-12(17)13(8-11)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey
XVGRHCGSHPSGPL-UHFFFAOYSA-N
Compound name
propan-2-yl 4-fluoro-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

13
Patents

339.09406 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10134 176.8
[M+Na]+ 362.08328 181.9
[M-H]- 338.08678 182.5
[M+NH4]+ 357.12788 189.0
[M+K]+ 378.05722 180.2
[M+H-H2O]+ 322.09132 168.2
[M+HCOO]- 384.09226 189.8
[M+CH3COO]- 398.10791 211.7
[M+Na-2H]- 360.06873 174.8
[M]+ 339.09351 178.3
[M]- 339.09461 178.3
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