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

113
Patents

189.09612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10340 145.7
[M+Na]+ 212.08534 154.6
[M-H]- 188.08884 146.9
[M+NH4]+ 207.12994 162.4
[M+K]+ 228.05928 151.7
[M+H-H2O]+ 172.09338 134.4
[M+HCOO]- 234.09432 161.5
[M+CH3COO]- 248.10997 191.6
[M+Na-2H]- 210.07079 150.1
[M]+ 189.09557 139.6
[M]- 189.09667 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