CID 465820

Isopropyl 3-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=CC(=C2)C(=O)OC(C)C)Cl
InChI
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)11-6-12(17)8-13(7-11)18-15(19)14-10(3)21-4-5-23-14/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKey
DMBLXCXYNSNMIN-UHFFFAOYSA-N
Compound name
propan-2-yl 3-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

0
Patents

355.0645 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 179.2
[M+Na]+ 378.05372 184.9
[M-H]- 354.05722 186.4
[M+NH4]+ 373.09832 191.8
[M+K]+ 394.02766 182.1
[M+H-H2O]+ 338.06176 172.7
[M+HCOO]- 400.06270 188.8
[M+CH3COO]- 414.07835 212.6
[M+Na-2H]- 376.03917 177.5
[M]+ 355.06395 184.1
[M]- 355.06505 184.1
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.