CID 2759523

391248-18-3

Structural Information

Molecular Formula
C12H16BNO2
SMILES
B(C1=CC2=C3C(=C1)CCCN3CCC2)(O)O
InChI
InChI=1S/C12H16BNO2/c15-13(16)11-7-9-3-1-5-14-6-2-4-10(8-11)12(9)14/h7-8,15-16H,1-6H2
InChIKey
SYBWUXYYINOPAC-UHFFFAOYSA-N
Compound name
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

217.12741 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.13469 147.0
[M+Na]+ 240.11663 158.7
[M+NH4]+ 235.16123 156.3
[M+K]+ 256.09057 152.4
[M-H]- 216.12013 148.5
[M+Na-2H]- 238.10208 150.4
[M]+ 217.12686 148.9
[M]- 217.12796 148.9
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