CID 5128447

1-propylboronic acid catechol ester

Structural Information

Molecular Formula
C9H11BO2
SMILES
B1(OC2=CC=CC=C2O1)CCC
InChI
InChI=1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3
InChIKey
VIKLNEIFCBHZLL-UHFFFAOYSA-N
Compound name
2-propyl-1,3,2-benzodioxaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

162.0852 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.09248 130.4
[M+Na]+ 185.07442 139.0
[M-H]- 161.07792 136.3
[M+NH4]+ 180.11902 151.7
[M+K]+ 201.04836 139.4
[M+H-H2O]+ 145.08246 125.7
[M+HCOO]- 207.08340 152.6
[M+CH3COO]- 221.09905 176.7
[M+Na-2H]- 183.05987 139.1
[M]+ 162.08465 133.3
[M]- 162.08575 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