CID 11218929

5-(methoxycarbonyl)pyrrole-2-boronic acid, pinacol ester

Structural Information

Molecular Formula
C12H18BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(N2)C(=O)OC
InChI
InChI=1S/C12H18BNO4/c1-11(2)12(3,4)18-13(17-11)9-7-6-8(14-9)10(15)16-5/h6-7,14H,1-5H3
InChIKey
FRSWTKGVRPGQPF-UHFFFAOYSA-N
Compound name
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 150.6
[M+Na]+ 274.12211 159.6
[M-H]- 250.12561 156.9
[M+NH4]+ 269.16671 171.1
[M+K]+ 290.09605 160.2
[M+H-H2O]+ 234.13015 147.2
[M+HCOO]- 296.13109 169.5
[M+CH3COO]- 310.14674 190.1
[M+Na-2H]- 272.10756 153.8
[M]+ 251.13234 154.3
[M]- 251.13344 154.3
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