CID 59226551

1187055-94-2

Structural Information

Molecular Formula
C13H21BO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=O)CC(C2)C
InChI
InChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3
InChIKey
KQLGMNXGSZJBMG-UHFFFAOYSA-N
Compound name
5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

236.15837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.16565 147.6
[M+Na]+ 259.14759 156.3
[M-H]- 235.15109 156.1
[M+NH4]+ 254.19219 169.3
[M+K]+ 275.12153 156.8
[M+H-H2O]+ 219.15563 144.1
[M+HCOO]- 281.15657 166.2
[M+CH3COO]- 295.17222 192.2
[M+Na-2H]- 257.13304 151.8
[M]+ 236.15782 149.1
[M]- 236.15892 149.1
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