CID 46739108

1-boc-pyrrole-2-boronic acid, pinacol ester

Structural Information

Molecular Formula
C15H24BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CN2C(=O)OC(C)(C)C
InChI
InChI=1S/C15H24BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h8-10H,1-7H3
InChIKey
DZQURIUJAGTAFW-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

293.17984 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.18712 161.7
[M+Na]+ 316.16906 170.5
[M-H]- 292.17256 169.3
[M+NH4]+ 311.21366 181.6
[M+K]+ 332.14300 172.0
[M+H-H2O]+ 276.17710 158.8
[M+HCOO]- 338.17804 179.7
[M+CH3COO]- 352.19369 200.5
[M+Na-2H]- 314.15451 165.4
[M]+ 293.17929 167.8
[M]- 293.18039 167.8
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