CID 3050180

6-oxa-3-thia-2,4-diazaheptanoic acid, 4-ethyl-2-methyl-5-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C16H22N2O5S
SMILES
CCN(C(=O)OC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C16H22N2O5S/c1-6-18(15(20)21-5)24-17(4)14(19)22-12-9-7-8-11-10-16(2,3)23-13(11)12/h7-9H,6,10H2,1-5H3
InChIKey
PTQOSSNSAAVVNZ-UHFFFAOYSA-N
Compound name
methyl N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13222 181.6
[M+Na]+ 377.11416 188.3
[M+NH4]+ 372.15876 188.8
[M+K]+ 393.08810 183.6
[M-H]- 353.11766 183.7
[M+Na-2H]- 375.09961 184.5
[M]+ 354.12439 183.4
[M]- 354.12549 183.4
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

No patent data available for this compound.