CID 125451194

[4-(methoxycarbonyl)-2,5-dimethyl-1-(pyrazin-2-yl)-1h-pyrrol-3-yl]boronic acid

Structural Information

Molecular Formula
C12H14BN3O4
SMILES
B(C1=C(N(C(=C1C(=O)OC)C)C2=NC=CN=C2)C)(O)O
InChI
InChI=1S/C12H14BN3O4/c1-7-10(12(17)20-3)11(13(18)19)8(2)16(7)9-6-14-4-5-15-9/h4-6,18-19H,1-3H3
InChIKey
ABFLOZUIJGBMLG-UHFFFAOYSA-N
Compound name
(4-methoxycarbonyl-2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10773 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11501 159.9
[M+Na]+ 298.09695 169.0
[M-H]- 274.10045 161.4
[M+NH4]+ 293.14155 172.8
[M+K]+ 314.07089 166.3
[M+H-H2O]+ 258.10499 151.8
[M+HCOO]- 320.10593 177.5
[M+CH3COO]- 334.12158 195.0
[M+Na-2H]- 296.08240 160.1
[M]+ 275.10718 162.5
[M]- 275.10828 162.5
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.