CID 25248077

[2-(3,5-dimethyl-1h-pyrazol-1-yl)-4-methylphenyl]boronic acid

Structural Information

Molecular Formula
C12H15BN2O2
SMILES
B(C1=C(C=C(C=C1)C)N2C(=CC(=N2)C)C)(O)O
InChI
InChI=1S/C12H15BN2O2/c1-8-4-5-11(13(16)17)12(6-8)15-10(3)7-9(2)14-15/h4-7,16-17H,1-3H3
InChIKey
PBNRTWNGRDPMFC-UHFFFAOYSA-N
Compound name
[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.12267 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12995 150.7
[M+Na]+ 253.11189 160.2
[M-H]- 229.11539 153.3
[M+NH4]+ 248.15649 167.2
[M+K]+ 269.08583 156.4
[M+H-H2O]+ 213.11993 143.6
[M+HCOO]- 275.12087 170.1
[M+CH3COO]- 289.13652 188.2
[M+Na-2H]- 251.09734 152.0
[M]+ 230.12212 151.4
[M]- 230.12322 151.4
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