CID 3050182

6-oxa-3-thia-2,4-diazaoctanoic acid, 2-methyl-4-(1-methylethyl)-5-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C18H26N2O5S
SMILES
CCOC(=O)N(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C18H26N2O5S/c1-7-23-17(22)20(12(2)3)26-19(6)16(21)24-14-10-8-9-13-11-18(4,5)25-15(13)14/h8-10,12H,7,11H2,1-6H3
InChIKey
RGESPEKXQQQQKK-UHFFFAOYSA-N
Compound name
ethyl N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-N-propan-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16353 191.5
[M+Na]+ 405.14547 195.7
[M-H]- 381.14897 198.6
[M+NH4]+ 400.19007 207.9
[M+K]+ 421.11941 198.0
[M+H-H2O]+ 365.15351 185.6
[M+HCOO]- 427.15445 207.3
[M+CH3COO]- 441.17010 226.9
[M+Na-2H]- 403.13092 190.6
[M]+ 382.15570 201.4
[M]- 382.15680 201.4
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.