CID 2734321

1-(tert-butoxycarbonyl)-2-pyrroleboronic acid

Structural Information

Molecular Formula
C9H14BNO4
SMILES
B(C1=CC=CN1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h4-6,13-14H,1-3H3
InChIKey
ZWGMJLNXIVRFRJ-UHFFFAOYSA-N
Compound name
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1972
Patents

211.1016 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10888 145.8
[M+Na]+ 234.09082 152.9
[M-H]- 210.09432 145.8
[M+NH4]+ 229.13542 163.9
[M+K]+ 250.06476 152.2
[M+H-H2O]+ 194.09886 140.6
[M+HCOO]- 256.09980 164.1
[M+CH3COO]- 270.11545 179.7
[M+Na-2H]- 232.07627 148.3
[M]+ 211.10105 146.9
[M]- 211.10215 146.9
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