CID 59322050

1082066-30-5

Structural Information

Molecular Formula
C16H22BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(C)(C)C#N
InChI
InChI=1S/C16H22BNO2/c1-14(2,11-18)12-7-9-13(10-8-12)17-19-15(3,4)16(5,6)20-17/h7-10H,1-6H3
InChIKey
XJOJSFBFKRCJTK-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

271.17435 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.18163 159.1
[M+Na]+ 294.16357 170.7
[M-H]- 270.16707 166.5
[M+NH4]+ 289.20817 177.4
[M+K]+ 310.13751 167.6
[M+H-H2O]+ 254.17161 148.3
[M+HCOO]- 316.17255 174.7
[M+CH3COO]- 330.18820 209.8
[M+Na-2H]- 292.14902 164.6
[M]+ 271.17380 157.5
[M]- 271.17490 157.5
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