CID 46739784

1-(2,2-diethoxyethyl)pyrazole-4-boronic acid

Structural Information

Molecular Formula
C9H17BN2O4
SMILES
B(C1=CN(N=C1)CC(OCC)OCC)(O)O
InChI
InChI=1S/C9H17BN2O4/c1-3-15-9(16-4-2)7-12-6-8(5-11-12)10(13)14/h5-6,9,13-14H,3-4,7H2,1-2H3
InChIKey
QXGDFMFEWNRPLV-UHFFFAOYSA-N
Compound name
[1-(2,2-diethoxyethyl)pyrazol-4-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

228.12814 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13542 150.3
[M+Na]+ 251.11736 156.4
[M-H]- 227.12086 148.4
[M+NH4]+ 246.16196 166.1
[M+K]+ 267.09130 155.8
[M+H-H2O]+ 211.12540 143.1
[M+HCOO]- 273.12634 168.6
[M+CH3COO]- 287.14199 185.0
[M+Na-2H]- 249.10281 151.8
[M]+ 228.12759 153.3
[M]- 228.12869 153.3
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