CID 3696091

4-(trans-4-pentylcyclohexyl)phenylboronic acid

Structural Information

Molecular Formula
C17H27BO2
SMILES
B(C1=CC=C(C=C1)C2CCC(CC2)CCCCC)(O)O
InChI
InChI=1S/C17H27BO2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15,19-20H,2-9H2,1H3
InChIKey
JFESOTHKCUMHGA-UHFFFAOYSA-N
Compound name
[4-(4-pentylcyclohexyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

274.21042 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.217696 167.8
[M+Na]+ 297.199638 170.3
[M-H]- 273.203144 170.3
[M+NH4]+ 292.244243 182.4
[M+K]+ 313.173578 166.0
[M+H-H2O]+ 257.207680 160.6
[M+HCOO]- 319.208621 183.0
[M+CH3COO]- 333.224271 196.6
[M+Na-2H]- 295.185086 167.4
[M]+ 274.20987142 163.3
[M]- 274.21096858 163.3
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