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

90
Patents

274.21042 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.21770 167.8
[M+Na]+ 297.19964 170.3
[M-H]- 273.20314 170.3
[M+NH4]+ 292.24424 182.4
[M+K]+ 313.17358 166.0
[M+H-H2O]+ 257.20768 160.6
[M+HCOO]- 319.20862 183.0
[M+CH3COO]- 333.22427 196.6
[M+Na-2H]- 295.18509 167.4
[M]+ 274.20987 163.3
[M]- 274.21097 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