CID 4684888

4-pentyloxyphenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C11H17BO3
SMILES
B(C1=CC=C(C=C1)OCCCCC)(O)O
InChI
InChI=1S/C11H17BO3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8,13-14H,2-4,9H2,1H3
InChIKey
WHFKSJLAGACWMF-UHFFFAOYSA-N
Compound name
(4-pentoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

208.12708 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.13436 146.6
[M+Na]+ 231.11630 152.5
[M-H]- 207.11980 147.2
[M+NH4]+ 226.16090 164.2
[M+K]+ 247.09024 150.2
[M+H-H2O]+ 191.12434 140.7
[M+HCOO]- 253.12528 166.9
[M+CH3COO]- 267.14093 182.6
[M+Na-2H]- 229.10175 150.4
[M]+ 208.12653 147.8
[M]- 208.12763 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe