CID 71306559

1-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C17H22BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN3C(=O)CCC3=O
InChI
InChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-5-6-12(10-13)11-19-14(20)8-9-15(19)21/h5-7,10H,8-9,11H2,1-4H3
InChIKey
LQVLWKHCUUWWLG-UHFFFAOYSA-N
Compound name
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.16418 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.17146 166.8
[M+Na]+ 338.15340 175.9
[M-H]- 314.15690 177.3
[M+NH4]+ 333.19800 185.3
[M+K]+ 354.12734 175.0
[M+H-H2O]+ 298.16144 161.8
[M+HCOO]- 360.16238 185.3
[M+CH3COO]- 374.17803 205.5
[M+Na-2H]- 336.13885 167.5
[M]+ 315.16363 169.6
[M]- 315.16473 169.6
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.