CID 56844280

1072951-94-0

Structural Information

Molecular Formula
C17H21BO5
SMILES
B(C1=CC(=C(C(=C1)C)OCC2=CC(=CC(=C2)OC)OC)C)(O)O
InChI
InChI=1S/C17H21BO5/c1-11-5-14(18(19)20)6-12(2)17(11)23-10-13-7-15(21-3)9-16(8-13)22-4/h5-9,19-20H,10H2,1-4H3
InChIKey
VZHFHGUMGVBYBU-UHFFFAOYSA-N
Compound name
[4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

316.1482 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15548 171.6
[M+Na]+ 339.13742 179.4
[M-H]- 315.14092 176.4
[M+NH4]+ 334.18202 185.3
[M+K]+ 355.11136 176.9
[M+H-H2O]+ 299.14546 164.1
[M+HCOO]- 361.14640 191.6
[M+CH3COO]- 375.16205 205.7
[M+Na-2H]- 337.12287 172.2
[M]+ 316.14765 176.9
[M]- 316.14875 176.9
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