CID 11176275

1-piperazinecarboxylic acid, 4-[2-(ethoxycarbonyl)-5-benzofuranyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C20H26N2O5
SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H26N2O5/c1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKey
UGJBHBXXMCVEIH-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

374.18417 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19145 189.8
[M+Na]+ 397.17339 195.7
[M-H]- 373.17689 195.2
[M+NH4]+ 392.21799 200.6
[M+K]+ 413.14733 194.6
[M+H-H2O]+ 357.18143 181.4
[M+HCOO]- 419.18237 203.9
[M+CH3COO]- 433.19802 215.6
[M+Na-2H]- 395.15884 190.7
[M]+ 374.18362 194.1
[M]- 374.18472 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe