CID 11845942

905710-63-6

Structural Information

Molecular Formula
C14H12BFO
SMILES
B1(C2=C(CO1)C=C(C=C2)F)C3=CC=C(C=C3)C
InChI
InChI=1S/C14H12BFO/c1-10-2-4-12(5-3-10)15-14-7-6-13(16)8-11(14)9-17-15/h2-8H,9H2,1H3
InChIKey
BCQNYGJHUBNAMG-UHFFFAOYSA-N
Compound name
5-fluoro-1-(4-methylphenyl)-3H-2,1-benzoxaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

226.09653 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10381 146.3
[M+Na]+ 249.08575 156.0
[M-H]- 225.08925 153.9
[M+NH4]+ 244.13035 166.4
[M+K]+ 265.05969 152.6
[M+H-H2O]+ 209.09379 139.3
[M+HCOO]- 271.09473 168.0
[M+CH3COO]- 285.11038 160.2
[M+Na-2H]- 247.07120 151.5
[M]+ 226.09598 146.0
[M]- 226.09708 146.0
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