CID 4100861

(4-propylphenyl)boronic acid

Structural Information

Molecular Formula
C9H13BO2
SMILES
B(C1=CC=C(C=C1)CCC)(O)O
InChI
InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChIKey
WLCGYIWOKVWFLB-UHFFFAOYSA-N
Compound name
(4-propylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

815
Patents

164.10086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.108136 134.2
[M+Na]+ 187.090078 141.1
[M-H]- 163.093584 135.3
[M+NH4]+ 182.134683 153.8
[M+K]+ 203.064018 138.8
[M+H-H2O]+ 147.098120 129.1
[M+HCOO]- 209.099061 155.0
[M+CH3COO]- 223.114711 174.5
[M+Na-2H]- 185.075526 139.2
[M]+ 164.10031142 133.3
[M]- 164.10140858 133.3
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