CID 3050181

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

Structural Information

Molecular Formula
C17H24N2O5S
SMILES
CCN(C(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C17H24N2O5S/c1-6-19(16(21)22-7-2)25-18(5)15(20)23-13-10-8-9-12-11-17(3,4)24-14(12)13/h8-10H,6-7,11H2,1-5H3
InChIKey
DLKJHQIJLOLAGV-UHFFFAOYSA-N
Compound name
ethyl 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

368.1406 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14788 185.9
[M+Na]+ 391.12982 192.4
[M+NH4]+ 386.17442 192.9
[M+K]+ 407.10376 187.4
[M-H]- 367.13332 187.8
[M+Na-2H]- 389.11527 188.5
[M]+ 368.14005 187.6
[M]- 368.14115 187.6
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.