CID 465814

Schembl9198181

Structural Information

Molecular Formula
C18H22ClNO4S
SMILES
CCC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OCC(C)C
InChI
InChI=1S/C18H22ClNO4S/c1-4-15-16(25-8-7-23-15)17(21)20-12-5-6-14(19)13(9-12)18(22)24-10-11(2)3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKey
XUYQGWDRJVSRLL-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-chloro-5-[(6-ethyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

383.0958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10308 188.2
[M+Na]+ 406.08502 193.0
[M-H]- 382.08852 195.0
[M+NH4]+ 401.12962 199.6
[M+K]+ 422.05896 189.8
[M+H-H2O]+ 366.09306 181.3
[M+HCOO]- 428.09400 197.1
[M+CH3COO]- 442.10965 218.5
[M+Na-2H]- 404.07047 185.5
[M]+ 383.09525 193.7
[M]- 383.09635 193.7
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