CID 3085653

71889-05-9

Structural Information

Molecular Formula
C23H25BCl2N2O3
SMILES
B(O)(O)OC(C1=CC(=C(C(=C1)C)N)C)(C2=CC(=C(C(=C2)C)N)C)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C23H25BCl2N2O3/c1-12-8-16(9-13(2)21(12)27)23(31-24(29)30,20-18(25)6-5-7-19(20)26)17-10-14(3)22(28)15(4)11-17/h5-11,29-30H,27-28H2,1-4H3
InChIKey
YAFGLTCOVKGWQR-UHFFFAOYSA-N
Compound name
[bis(4-amino-3,5-dimethylphenyl)-(2,6-dichlorophenyl)methoxy]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1335 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14078 213.7
[M+Na]+ 481.12272 228.3
[M+NH4]+ 476.16732 220.0
[M+K]+ 497.09666 220.8
[M-H]- 457.12622 219.4
[M+Na-2H]- 479.10817 220.0
[M]+ 458.13295 218.1
[M]- 458.13405 218.1
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.