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

48
Patents

232.16347 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.170746 153.1
[M+Na]+ 255.152688 159.4
[M-H]- 231.156194 160.8
[M+NH4]+ 250.197293 170.6
[M+K]+ 271.126628 159.5
[M+H-H2O]+ 215.160730 146.6
[M+HCOO]- 277.161671 171.6
[M+CH3COO]- 291.177321 191.4
[M+Na-2H]- 253.138136 159.4
[M]+ 232.16292142 153.5
[M]- 232.16401858 153.5
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