CID 89825635

1454901-23-5

Structural Information

Molecular Formula
C12H16BFN2O3
SMILES
B(C1=C(C=C(C=C1)C(=O)N2CCN(CC2)C)F)(O)O
InChI
InChI=1S/C12H16BFN2O3/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13(18)19)11(14)8-9/h2-3,8,18-19H,4-7H2,1H3
InChIKey
RKKOTACNEFVADF-UHFFFAOYSA-N
Compound name
[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

266.1238 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13108 159.2
[M+Na]+ 289.11302 164.8
[M-H]- 265.11652 158.8
[M+NH4]+ 284.15762 171.4
[M+K]+ 305.08696 161.4
[M+H-H2O]+ 249.12106 150.2
[M+HCOO]- 311.12200 171.7
[M+CH3COO]- 325.13765 192.6
[M+Na-2H]- 287.09847 159.0
[M]+ 266.12325 153.3
[M]- 266.12435 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