CID 47760

65907-31-5

Structural Information

Molecular Formula
C19H28N2O5S
SMILES
CCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C19H28N2O5S/c1-6-7-8-12-24-17(22)20(4)27-21(5)18(23)25-15-11-9-10-14-13-19(2,3)26-16(14)15/h9-11H,6-8,12-13H2,1-5H3
InChIKey
WWURZRXEORBNQA-UHFFFAOYSA-N
Compound name
pentyl N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1719 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17918 195.9
[M+Na]+ 419.16112 200.0
[M-H]- 395.16462 202.7
[M+NH4]+ 414.20572 211.8
[M+K]+ 435.13506 201.4
[M+H-H2O]+ 379.16916 189.5
[M+HCOO]- 441.17010 212.4
[M+CH3COO]- 455.18575 228.9
[M+Na-2H]- 417.14657 195.5
[M]+ 396.17135 206.7
[M]- 396.17245 206.7
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.