CID 465808

Schembl9196919

Structural Information

Molecular Formula
C14H14ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C14H14ClNO4S/c1-8-12(21-6-5-20-8)13(17)16-9-3-4-11(15)10(7-9)14(18)19-2/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKey
KQGLTXMLUADZLI-UHFFFAOYSA-N
Compound name
methyl 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

11
Patents

327.0332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04048 170.7
[M+Na]+ 350.02242 177.7
[M-H]- 326.02592 178.3
[M+NH4]+ 345.06702 184.5
[M+K]+ 365.99636 174.7
[M+H-H2O]+ 310.03046 164.4
[M+HCOO]- 372.03140 182.0
[M+CH3COO]- 386.04705 205.8
[M+Na-2H]- 348.00787 171.0
[M]+ 327.03265 175.4
[M]- 327.03375 175.4
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