CID 465826

2-chloro-5-{[1-(2-ethylsulfanylmethyl-5,6-dihydro-1,4-oxathiin-3-yl)-methanoyl]-amino}-benzoic acid isopropyl ester

Structural Information

Molecular Formula
C18H22ClNO4S2
SMILES
CCSCC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C18H22ClNO4S2/c1-4-25-10-15-16(26-8-7-23-15)17(21)20-12-5-6-14(19)13(9-12)18(22)24-11(2)3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKey
RATNMGXXNGEXHY-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[[6-(ethylsulfanylmethyl)-2,3-dihydro-1,4-oxathiine-5-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.06787 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07515 191.7
[M+Na]+ 438.05709 195.9
[M-H]- 414.06059 197.9
[M+NH4]+ 433.10169 201.9
[M+K]+ 454.03103 191.4
[M+H-H2O]+ 398.06513 185.1
[M+HCOO]- 460.06607 195.2
[M+CH3COO]- 474.08172 222.4
[M+Na-2H]- 436.04254 188.5
[M]+ 415.06732 197.7
[M]- 415.06842 197.7
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

No patent data available for this compound.