CID 465792

Schembl9197103

Structural Information

Molecular Formula
C16H17ClFNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=C(C=C(C(=C2)C(=O)OC(C)C)Cl)F
InChI
InChI=1S/C16H17ClFNO4S/c1-8(2)23-16(21)10-6-13(12(18)7-11(10)17)19-15(20)14-9(3)22-4-5-24-14/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKey
SVRQRVXSYRDEPY-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-4-fluoro-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

6
Patents

373.05508 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06236 181.2
[M+Na]+ 396.04430 187.7
[M-H]- 372.04780 187.3
[M+NH4]+ 391.08890 193.2
[M+K]+ 412.01824 184.6
[M+H-H2O]+ 356.05234 173.9
[M+HCOO]- 418.05328 189.7
[M+CH3COO]- 432.06893 216.5
[M+Na-2H]- 394.02975 178.3
[M]+ 373.05453 185.4
[M]- 373.05563 185.4
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