CID 130058718

1393536-50-9

Structural Information

Molecular Formula
C8H7BClNO2
SMILES
B(C1=CC(=C(C=C1Cl)C)C#N)(O)O
InChI
InChI=1S/C8H7BClNO2/c1-5-2-8(10)7(9(12)13)3-6(5)4-11/h2-3,12-13H,1H3
InChIKey
KNKWZERJVQDIOR-UHFFFAOYSA-N
Compound name
(2-chloro-5-cyano-4-methylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.02583 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03311 138.4
[M+Na]+ 218.01505 150.4
[M-H]- 194.01855 140.3
[M+NH4]+ 213.05965 156.2
[M+K]+ 233.98899 145.7
[M+H-H2O]+ 178.02309 128.5
[M+HCOO]- 240.02403 152.4
[M+CH3COO]- 254.03968 191.4
[M+Na-2H]- 216.00050 141.9
[M]+ 195.02528 134.8
[M]- 195.02638 134.8
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

No patent data available for this compound.