CID 72134

Tolboxane

Structural Information

Molecular Formula
C14H21BO2
SMILES
B1(OCC(CO1)(C)CCC)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H21BO2/c1-4-9-14(3)10-16-15(17-11-14)13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKey
WOZGAFMPOSBQCU-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

232.16347 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.17075 153.4
[M+Na]+ 255.15269 167.3
[M+NH4]+ 250.19729 164.0
[M+K]+ 271.12663 158.3
[M-H]- 231.15619 160.8
[M+Na-2H]- 253.13814 161.6
[M]+ 232.16292 157.9
[M]- 232.16402 157.9
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