CID 4339184

4-heptyloxyphenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C13H21BO3
SMILES
B(C1=CC=C(C=C1)OCCCCCCC)(O)O
InChI
InChI=1S/C13H21BO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10,15-16H,2-6,11H2,1H3
InChIKey
UHRONCCLURKEKO-UHFFFAOYSA-N
Compound name
(4-heptoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

236.15837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.16565 155.8
[M+Na]+ 259.14759 160.8
[M-H]- 235.15109 156.0
[M+NH4]+ 254.19219 172.3
[M+K]+ 275.12153 158.0
[M+H-H2O]+ 219.15563 149.5
[M+HCOO]- 281.15657 175.4
[M+CH3COO]- 295.17222 188.6
[M+Na-2H]- 257.13304 158.5
[M]+ 236.15782 157.8
[M]- 236.15892 157.8
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