CID 465807

Schembl9199898

Structural Information

Molecular Formula
C15H16ClNO4S
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)C)Cl
InChI
InChI=1S/C15H16ClNO4S/c1-3-20-15(19)11-8-10(4-5-12(11)16)17-14(18)13-9(2)21-6-7-22-13/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKey
QEBYILGCBDNAGN-UHFFFAOYSA-N
Compound name
ethyl 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

8
Patents

341.04886 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05614 175.2
[M+Na]+ 364.03808 181.7
[M-H]- 340.04158 182.5
[M+NH4]+ 359.08268 188.5
[M+K]+ 380.01202 178.5
[M+H-H2O]+ 324.04612 168.7
[M+HCOO]- 386.04706 186.2
[M+CH3COO]- 400.06271 208.7
[M+Na-2H]- 362.02353 175.0
[M]+ 341.04831 180.2
[M]- 341.04941 180.2
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