CID 4197994

2-formylbenzeneboronic acid, neopentyl glycol ester

Structural Information

Molecular Formula
C12H15BO3
SMILES
B1(OCC(CO1)(C)C)C2=CC=CC=C2C=O
InChI
InChI=1S/C12H15BO3/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-7H,8-9H2,1-2H3
InChIKey
BJRXNDLMZZAOAB-UHFFFAOYSA-N
Compound name
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

218.11142 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11870 145.7
[M+Na]+ 241.10064 153.0
[M-H]- 217.10414 153.7
[M+NH4]+ 236.14524 163.6
[M+K]+ 257.07458 153.6
[M+H-H2O]+ 201.10868 139.4
[M+HCOO]- 263.10962 165.3
[M+CH3COO]- 277.12527 186.7
[M+Na-2H]- 239.08609 153.1
[M]+ 218.11087 146.2
[M]- 218.11197 146.2
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