CID 495513

Nsc656976

Structural Information

Molecular Formula
C16H17BFNO2
SMILES
B(C1=CC=CC=C1)(N(C)C(CC2=CC=CC=C2)C(=O)O)F
InChI
InChI=1S/C16H17BFNO2/c1-19(17(18)14-10-6-3-7-11-14)15(16(20)21)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3,(H,20,21)
InChIKey
WRMOFVMHZYIEAX-UHFFFAOYSA-N
Compound name
2-[[fluoro(phenyl)boranyl]-methylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.13364 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14092 165.2
[M+Na]+ 308.12286 168.7
[M-H]- 284.12636 169.7
[M+NH4]+ 303.16746 179.5
[M+K]+ 324.09680 166.2
[M+H-H2O]+ 268.13090 156.0
[M+HCOO]- 330.13184 185.2
[M+CH3COO]- 344.14749 204.7
[M+Na-2H]- 306.10831 166.7
[M]+ 285.13309 163.1
[M]- 285.13419 163.1
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

No patent data available for this compound.