CID 3775186

130870-00-7

Structural Information

Molecular Formula
C8H10BBrO2
SMILES
B(C1=CC(=C(C=C1C)Br)C)(O)O
InChI
InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
InChIKey
FUVZURQKCDUKIR-UHFFFAOYSA-N
Compound name
(4-bromo-2,5-dimethylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

227.99573 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.003006 139.7
[M+Na]+ 250.984948 151.6
[M-H]- 226.988454 144.1
[M+NH4]+ 246.029553 160.7
[M+K]+ 266.958888 140.4
[M+H-H2O]+ 210.992990 140.5
[M+HCOO]- 272.993931 158.3
[M+CH3COO]- 287.009581 184.3
[M+Na-2H]- 248.970396 144.7
[M]+ 227.99518142 157.7
[M]- 227.99627858 157.7
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