CID 53216292

5-(methoxycarbonyl)pyrrole-2-boronic acid

Structural Information

Molecular Formula
C6H8BNO4
SMILES
B(C1=CC=C(N1)C(=O)OC)(O)O
InChI
InChI=1S/C6H8BNO4/c1-12-6(9)4-2-3-5(8-4)7(10)11/h2-3,8,10-11H,1H3
InChIKey
OERJCWGVVLKNIL-UHFFFAOYSA-N
Compound name
(5-methoxycarbonyl-1H-pyrrol-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.05464 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06192 132.7
[M+Na]+ 192.04386 140.0
[M-H]- 168.04736 131.3
[M+NH4]+ 187.08846 151.4
[M+K]+ 208.01780 138.7
[M+H-H2O]+ 152.05190 127.2
[M+HCOO]- 214.05284 151.9
[M+CH3COO]- 228.06849 169.3
[M+Na-2H]- 190.02931 135.2
[M]+ 169.05409 131.4
[M]- 169.05519 131.4
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

No patent data available for this compound.