CID 16218395

1072951-86-0

Structural Information

Molecular Formula
C10H12BBrO4
SMILES
B(C1=CC(=CC(=C1OC(C)C)Br)C=O)(O)O
InChI
InChI=1S/C10H12BBrO4/c1-6(2)16-10-8(11(14)15)3-7(5-13)4-9(10)12/h3-6,14-15H,1-2H3
InChIKey
JDRHFOMNQQEZJZ-UHFFFAOYSA-N
Compound name
(3-bromo-5-formyl-2-propan-2-yloxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

286.0012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.00848 152.6
[M+Na]+ 308.99042 163.2
[M-H]- 284.99392 156.5
[M+NH4]+ 304.03502 170.9
[M+K]+ 324.96436 152.5
[M+H-H2O]+ 268.99846 152.4
[M+HCOO]- 330.99940 170.0
[M+CH3COO]- 345.01505 194.0
[M+Na-2H]- 306.97587 155.4
[M]+ 286.00065 172.5
[M]- 286.00175 172.5
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