CID 46738924

1h-pyrazole-5-boronic acid, n1-boc protected

Structural Information

Molecular Formula
C8H13BN2O4
SMILES
B(C1=CC=NN1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-6(9(13)14)4-5-10-11/h4-5,13-14H,1-3H3
InChIKey
BMAIJKCROWPJPY-UHFFFAOYSA-N
Compound name
[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

212.09683 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10411 145.5
[M+Na]+ 235.08605 153.0
[M-H]- 211.08955 144.4
[M+NH4]+ 230.13065 162.3
[M+K]+ 251.05999 152.5
[M+H-H2O]+ 195.09409 139.6
[M+HCOO]- 257.09503 162.8
[M+CH3COO]- 271.11068 179.6
[M+Na-2H]- 233.07150 148.5
[M]+ 212.09628 146.8
[M]- 212.09738 146.8
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