CID 71306490

5-((4-boc-piperazine)methyl)-2-thiopheneboronic acid pinacol ester

Structural Information

Molecular Formula
C20H33BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)CN3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H33BN2O4S/c1-18(2,3)25-17(24)23-12-10-22(11-13-23)14-15-8-9-16(28-15)21-26-19(4,5)20(6,7)27-21/h8-9H,10-14H2,1-7H3
InChIKey
GKNGTSJDANUMON-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

408.2254 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23268 193.0
[M+Na]+ 431.21462 199.0
[M-H]- 407.21812 201.3
[M+NH4]+ 426.25922 207.2
[M+K]+ 447.18856 199.6
[M+H-H2O]+ 391.22266 188.6
[M+HCOO]- 453.22360 200.8
[M+CH3COO]- 467.23925 219.7
[M+Na-2H]- 429.20007 190.5
[M]+ 408.22485 197.6
[M]- 408.22595 197.6
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

patents stripe