CID 480108

Isopropyl 2-chloro-5-[(2-phenyl-5,6-dihydro-1,4-oxathiin-3-carbonyl)amino]benzoate

Structural Information

Molecular Formula
C21H22ClNO4S
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)C3=CC=CC=C3)Cl)O
InChI
InChI=1S/C21H22ClNO4S/c1-13(2)27-21(25)16-12-15(8-9-17(16)22)23-20(24)19-18(26-10-11-28-19)14-6-4-3-5-7-14/h3-9,12-13,21,25H,10-11H2,1-2H3,(H,23,24)
InChIKey
PGFOGYQMZSIYSZ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.0958 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10308 195.6
[M+Na]+ 442.08502 199.7
[M-H]- 418.08852 204.0
[M+NH4]+ 437.12962 204.3
[M+K]+ 458.05896 195.6
[M+H-H2O]+ 402.09306 187.8
[M+HCOO]- 464.09400 203.4
[M+CH3COO]- 478.10965 222.5
[M+Na-2H]- 440.07047 193.9
[M]+ 419.09525 198.8
[M]- 419.09635 198.9
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.