CID 137951608

3-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

271.17435 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.18163 157.0
[M+Na]+ 294.16357 168.9
[M-H]- 270.16707 164.6
[M+NH4]+ 289.20817 175.5
[M+K]+ 310.13751 165.6
[M+H-H2O]+ 254.17161 146.0
[M+HCOO]- 316.17255 173.2
[M+CH3COO]- 330.18820 211.3
[M+Na-2H]- 292.14902 160.2
[M]+ 271.17380 155.7
[M]- 271.17490 155.7
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