CID 68182102

1246632-86-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

263.08844 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09572 151.0
[M+Na]+ 286.07766 165.2
[M-H]- 262.08116 158.8
[M+NH4]+ 281.12226 170.6
[M+K]+ 302.05160 160.1
[M+H-H2O]+ 246.08570 140.8
[M+HCOO]- 308.08664 164.9
[M+CH3COO]- 322.10229 205.8
[M+Na-2H]- 284.06311 156.2
[M]+ 263.08789 151.0
[M]- 263.08899 151.0
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