CID 44119324

2-(4-boronophenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C10H12BNO2
SMILES
B(C1=CC=C(C=C1)C(C)(C)C#N)(O)O
InChI
InChI=1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
InChIKey
BNXBFDTWYHAEIR-UHFFFAOYSA-N
Compound name
[4-(2-cyanopropan-2-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

189.09612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.103396 145.7
[M+Na]+ 212.085338 154.6
[M-H]- 188.088844 146.9
[M+NH4]+ 207.129943 162.4
[M+K]+ 228.059278 151.7
[M+H-H2O]+ 172.093380 134.4
[M+HCOO]- 234.094321 161.5
[M+CH3COO]- 248.109971 191.6
[M+Na-2H]- 210.070786 150.1
[M]+ 189.09557142 139.6
[M]- 189.09666858 139.6
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