CID 465791

2-chloro-5-{[1-(2-methoxymethyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid isopropyl ester

Structural Information

Molecular Formula
C17H20ClNO5S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)COC)Cl
InChI
InChI=1S/C17H20ClNO5S/c1-10(2)24-17(21)12-8-11(4-5-13(12)18)19-16(20)15-14(9-22-3)23-6-7-25-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKey
ZTIPRLORYHEBNX-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[[6-(methoxymethyl)-2,3-dihydro-1,4-oxathiine-5-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.07507 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08235 186.2
[M+Na]+ 408.06429 191.2
[M-H]- 384.06779 193.2
[M+NH4]+ 403.10889 197.5
[M+K]+ 424.03823 188.9
[M+H-H2O]+ 368.07233 179.4
[M+HCOO]- 430.07327 195.8
[M+CH3COO]- 444.08892 217.7
[M+Na-2H]- 406.04974 184.4
[M]+ 385.07452 192.9
[M]- 385.07562 192.9
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.