CID 53217161

1218790-13-6

Structural Information

Molecular Formula
C13H14BClFNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)C#N
InChI
InChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-8(7-17)10(15)6-11(9)16/h5-6H,1-4H3
InChIKey
SSSWHKMAQLQQAC-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-5-(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

281.079 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08628 150.8
[M+Na]+ 304.06822 165.7
[M-H]- 280.07172 157.6
[M+NH4]+ 299.11282 169.9
[M+K]+ 320.04216 160.4
[M+H-H2O]+ 264.07626 140.1
[M+HCOO]- 326.07720 163.8
[M+CH3COO]- 340.09285 209.2
[M+Na-2H]- 302.05367 155.1
[M]+ 281.07845 150.2
[M]- 281.07955 150.2
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