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]+ 383.163526 191.5
[M+Na]+ 405.145468 195.7
[M-H]- 381.148974 198.6
[M+NH4]+ 400.190073 207.9
[M+K]+ 421.119408 198.0
[M+H-H2O]+ 365.153510 185.6
[M+HCOO]- 427.154451 207.3
[M+CH3COO]- 441.170101 226.9
[M+Na-2H]- 403.130916 190.6
[M]+ 382.15570142 201.4
[M]- 382.15679858 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.