CID 67468377

(4-cyanocyclohex-1-en-1-yl)boronic acid pinacol ester

Structural Information

Molecular Formula
C13H20BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)C#N
InChI
InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h7,10H,5-6,8H2,1-4H3
InChIKey
DHWWMTKTHOKXPV-UHFFFAOYSA-N
Compound name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

233.1587 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.16598 145.6
[M+Na]+ 256.14792 156.4
[M-H]- 232.15142 152.7
[M+NH4]+ 251.19252 165.1
[M+K]+ 272.12186 153.3
[M+H-H2O]+ 216.15596 134.8
[M+HCOO]- 278.15690 161.0
[M+CH3COO]- 292.17255 202.1
[M+Na-2H]- 254.13337 150.4
[M]+ 233.15815 141.0
[M]- 233.15925 141.0
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