CID 465821

Schembl9201567

Structural Information

Molecular Formula
C16H17F2NO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=C(C=C(C(=C2)C(=O)OC(C)C)F)F
InChI
InChI=1S/C16H17F2NO4S/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
BUYPENJZMHKBJQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2,4-difluoro-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

9
Patents

357.08463 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09191 179.3
[M+Na]+ 380.07385 185.3
[M-H]- 356.07735 183.9
[M+NH4]+ 375.11845 190.9
[M+K]+ 396.04779 183.1
[M+H-H2O]+ 340.08189 169.8
[M+HCOO]- 402.08283 191.1
[M+CH3COO]- 416.09848 215.7
[M+Na-2H]- 378.05930 176.1
[M]+ 357.08408 180.1
[M]- 357.08518 180.1
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

patents stripe