CID 46739319

1-boc-5-(methoxycarbonyl)pyrrole-2-boronic acid

Structural Information

Molecular Formula
C11H16BNO6
SMILES
B(C1=CC=C(N1C(=O)OC(C)(C)C)C(=O)OC)(O)O
InChI
InChI=1S/C11H16BNO6/c1-11(2,3)19-10(15)13-7(9(14)18-4)5-6-8(13)12(16)17/h5-6,16-17H,1-4H3
InChIKey
MUBAJJNRNZMQAJ-UHFFFAOYSA-N
Compound name
[5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

269.10706 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11434 157.3
[M+Na]+ 292.09628 164.2
[M-H]- 268.09978 157.6
[M+NH4]+ 287.14088 173.2
[M+K]+ 308.07022 164.4
[M+H-H2O]+ 252.10432 152.1
[M+HCOO]- 314.10526 174.6
[M+CH3COO]- 328.12091 190.9
[M+Na-2H]- 290.08173 157.5
[M]+ 269.10651 161.1
[M]- 269.10761 161.1
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