CID 139015829

(3-{[2-(1,3-dioxaindan-5-yloxy)ethyl]carbamoyl}phenyl)boronic acid

Structural Information

Molecular Formula
C16H16BNO6
SMILES
B(C1=CC(=CC=C1)C(=O)NCCOC2=CC3=C(C=C2)OCO3)(O)O
InChI
InChI=1S/C16H16BNO6/c19-16(11-2-1-3-12(8-11)17(20)21)18-6-7-22-13-4-5-14-15(9-13)24-10-23-14/h1-5,8-9,20-21H,6-7,10H2,(H,18,19)
InChIKey
GUFHSHPLRXMHKU-UHFFFAOYSA-N
Compound name
[3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10706 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11434 171.8
[M+Na]+ 352.09628 176.7
[M-H]- 328.09978 177.9
[M+NH4]+ 347.14088 183.6
[M+K]+ 368.07022 176.3
[M+H-H2O]+ 312.10432 164.7
[M+HCOO]- 374.10526 189.8
[M+CH3COO]- 388.12091 204.5
[M+Na-2H]- 350.08173 175.8
[M]+ 329.10651 174.4
[M]- 329.10761 174.4
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

No patent data available for this compound.