CID 480107

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

Structural Information

Molecular Formula
C16H20ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(O)OC(C)C
InChI
InChI=1S/C16H20ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,19)
InChIKey
BAWWWXWXQQBMCB-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.08017 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08745 179.5
[M+Na]+ 380.06939 184.4
[M-H]- 356.07289 185.2
[M+NH4]+ 375.11399 191.3
[M+K]+ 396.04333 181.4
[M+H-H2O]+ 340.07743 173.3
[M+HCOO]- 402.07837 187.5
[M+CH3COO]- 416.09402 211.7
[M+Na-2H]- 378.05484 177.5
[M]+ 357.07962 183.4
[M]- 357.08072 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.