CID 465819

Schembl9199871

Structural Information

Molecular Formula
C16H18ClNO5S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OCCOC
InChI
InChI=1S/C16H18ClNO5S/c1-10-14(24-8-7-22-10)15(19)18-11-3-4-13(17)12(9-11)16(20)23-6-5-21-2/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKey
SMHIJRGOQCAZKX-UHFFFAOYSA-N
Compound name
2-methoxyethyl 2-chloro-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

1
Patents

371.05942 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06670 182.2
[M+Na]+ 394.04864 187.9
[M-H]- 370.05214 189.3
[M+NH4]+ 389.09324 194.1
[M+K]+ 410.02258 185.3
[M+H-H2O]+ 354.05668 175.3
[M+HCOO]- 416.05762 193.0
[M+CH3COO]- 430.07327 213.9
[M+Na-2H]- 392.03409 181.8
[M]+ 371.05887 189.0
[M]- 371.05997 189.0
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.