CID 23005328

1107064-09-4

Structural Information

Molecular Formula
C9H11BO4
SMILES
B(C1=C2C(=CC=C1)OCCCO2)(O)O
InChI
InChI=1S/C9H11BO4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4,11-12H,2,5-6H2
InChIKey
BTDVUENZZYXXFN-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-6-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

194.07504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08232 132.7
[M+Na]+ 217.06426 137.2
[M-H]- 193.06776 136.8
[M+NH4]+ 212.10886 148.0
[M+K]+ 233.03820 142.0
[M+H-H2O]+ 177.07230 128.5
[M+HCOO]- 239.07324 148.7
[M+CH3COO]- 253.08889 179.3
[M+Na-2H]- 215.04971 140.6
[M]+ 194.07449 129.0
[M]- 194.07559 129.0
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

patents stripe