CID 16217902

3-(4'-heptyloxyphenoxymethyl)phenylboronic acid

Structural Information

Molecular Formula
C20H27BO4
SMILES
B(C1=CC(=CC=C1)COC2=CC=C(C=C2)OCCCCCCC)(O)O
InChI
InChI=1S/C20H27BO4/c1-2-3-4-5-6-14-24-19-10-12-20(13-11-19)25-16-17-8-7-9-18(15-17)21(22)23/h7-13,15,22-23H,2-6,14,16H2,1H3
InChIKey
YUUHHALRCQFRSL-UHFFFAOYSA-N
Compound name
[3-[(4-heptoxyphenoxy)methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

342.20023 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20751 183.4
[M+Na]+ 365.18945 187.3
[M-H]- 341.19295 186.4
[M+NH4]+ 360.23405 195.2
[M+K]+ 381.16339 183.1
[M+H-H2O]+ 325.19749 174.8
[M+HCOO]- 387.19843 202.2
[M+CH3COO]- 401.21408 208.5
[M+Na-2H]- 363.17490 184.3
[M]+ 342.19968 187.0
[M]- 342.20078 187.0
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