CID 465811

Schembl9203559

Structural Information

Molecular Formula
C17H20FNO4S
SMILES
CC1=CC(=C(C=C1C(=O)OC(C)C)NC(=O)C2=C(OCCS2)C)F
InChI
InChI=1S/C17H20FNO4S/c1-9(2)23-17(21)12-8-14(13(18)7-10(12)3)19-16(20)15-11(4)22-5-6-24-15/h7-9H,5-6H2,1-4H3,(H,19,20)
InChIKey
BNEGZNCRFCODDG-UHFFFAOYSA-N
Compound name
propan-2-yl 4-fluoro-2-methyl-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

12
Patents

353.1097 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11698 180.9
[M+Na]+ 376.09892 186.4
[M-H]- 352.10242 186.8
[M+NH4]+ 371.14352 192.8
[M+K]+ 392.07286 184.6
[M+H-H2O]+ 336.10696 172.3
[M+HCOO]- 398.10790 193.5
[M+CH3COO]- 412.12355 216.0
[M+Na-2H]- 374.08437 177.8
[M]+ 353.10915 183.2
[M]- 353.11025 183.2
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