CID 465806

Schembl9200225

Structural Information

Molecular Formula
C17H20ClNO4S
SMILES
CCCCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)C)Cl
InChI
InChI=1S/C17H20ClNO4S/c1-3-4-7-23-17(21)13-10-12(5-6-14(13)18)19-16(20)15-11(2)22-8-9-24-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKey
BZCVTRRKYRDCSM-UHFFFAOYSA-N
Compound name
butyl 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

369.08017 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08745 184.1
[M+Na]+ 392.06939 189.7
[M-H]- 368.07289 191.1
[M+NH4]+ 387.11399 196.2
[M+K]+ 408.04333 186.1
[M+H-H2O]+ 352.07743 177.2
[M+HCOO]- 414.07837 194.4
[M+CH3COO]- 428.09402 214.6
[M+Na-2H]- 390.05484 183.0
[M]+ 369.07962 189.8
[M]- 369.08072 189.8
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