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 182.3
[M+Na]+ 377.11416 187.8
[M-H]- 353.11766 189.8
[M+NH4]+ 372.15876 200.0
[M+K]+ 393.08810 189.8
[M+H-H2O]+ 337.12220 176.5
[M+HCOO]- 399.12314 199.8
[M+CH3COO]- 413.13879 220.1
[M+Na-2H]- 375.09961 183.4
[M]+ 354.12439 192.2
[M]- 354.12549 192.2
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.