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

90
Patents

233.1587 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.165976 145.6
[M+Na]+ 256.147918 156.4
[M-H]- 232.151424 152.7
[M+NH4]+ 251.192523 165.1
[M+K]+ 272.121858 153.3
[M+H-H2O]+ 216.155960 134.8
[M+HCOO]- 278.156901 161.0
[M+CH3COO]- 292.172551 202.1
[M+Na-2H]- 254.133366 150.4
[M]+ 233.15815142 141.0
[M]- 233.15924858 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