CID 16640550

1025735-46-9

Structural Information

Molecular Formula
C11H13BN2O2
SMILES
B(C1=CC(=CC=C1)N2C(=CC(=N2)C)C)(O)O
InChI
InChI=1S/C11H13BN2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7,15-16H,1-2H3
InChIKey
RBSKBRQNRWKHSP-UHFFFAOYSA-N
Compound name
[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

216.10701 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.11429 146.3
[M+Na]+ 239.09623 155.4
[M-H]- 215.09973 148.7
[M+NH4]+ 234.14083 163.1
[M+K]+ 255.07017 151.8
[M+H-H2O]+ 199.10427 139.1
[M+HCOO]- 261.10521 166.1
[M+CH3COO]- 275.12086 184.0
[M+Na-2H]- 237.08168 148.9
[M]+ 216.10646 146.2
[M]- 216.10756 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe