CID 57926113

548797-51-9

Structural Information

Molecular Formula
C13H15BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)11(15)7-10/h5-7H,1-4H3
InChIKey
ZOSROBSLLRBHDG-UHFFFAOYSA-N
Compound name
2-chloro-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

65
Patents

263.08844 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09572 146.9
[M+Na]+ 286.07766 160.3
[M+NH4]+ 281.12226 154.6
[M+K]+ 302.05160 149.7
[M-H]- 262.08116 145.3
[M+Na-2H]- 284.06311 153.0
[M]+ 263.08789 148.3
[M]- 263.08899 148.3
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