CID 16217919

2-[(1',2',3',4'-tetrahydro-5-naphthyloxy)methyl]phenylboronic acid

Structural Information

Molecular Formula
C17H19BO3
SMILES
B(C1=CC=CC=C1COC2=CC=CC3=C2CCCC3)(O)O
InChI
InChI=1S/C17H19BO3/c19-18(20)16-10-4-2-7-14(16)12-21-17-11-5-8-13-6-1-3-9-15(13)17/h2,4-5,7-8,10-11,19-20H,1,3,6,9,12H2
InChIKey
KTXSKKVFEAGKEZ-UHFFFAOYSA-N
Compound name
[2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

282.14273 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15001 163.6
[M+Na]+ 305.13195 168.3
[M-H]- 281.13545 167.7
[M+NH4]+ 300.17655 178.6
[M+K]+ 321.10589 163.8
[M+H-H2O]+ 265.13999 156.0
[M+HCOO]- 327.14093 180.2
[M+CH3COO]- 341.15658 196.2
[M+Na-2H]- 303.11740 167.5
[M]+ 282.14218 160.6
[M]- 282.14328 160.6
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