CID 130141904

(4-chloro-3-cyano-2-fluorophenyl)boronic acid

Structural Information

Molecular Formula
C7H4BClFNO2
SMILES
B(C1=C(C(=C(C=C1)Cl)C#N)F)(O)O
InChI
InChI=1S/C7H4BClFNO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H
InChIKey
AUFZQVRVXHUHBP-UHFFFAOYSA-N
Compound name
(4-chloro-3-cyano-2-fluorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

199.00076 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00804 134.6
[M+Na]+ 221.98998 146.8
[M-H]- 197.99348 135.2
[M+NH4]+ 217.03458 152.1
[M+K]+ 237.96392 142.0
[M+H-H2O]+ 181.99802 123.9
[M+HCOO]- 243.99896 147.9
[M+CH3COO]- 258.01461 191.1
[M+Na-2H]- 219.97543 138.2
[M]+ 199.00021 129.6
[M]- 199.00131 129.6
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