CID 2773562

2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)isoindoline-1,3-dione

Structural Information

Molecular Formula
C21H22BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3
InChIKey
HXXPHCDZEYKJQR-UHFFFAOYSA-N
Compound name
2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

363.16418 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.171456 181.3
[M+Na]+ 386.153398 192.0
[M-H]- 362.156904 193.2
[M+NH4]+ 381.198003 198.9
[M+K]+ 402.127338 189.6
[M+H-H2O]+ 346.161440 175.1
[M+HCOO]- 408.162381 199.5
[M+CH3COO]- 422.178031 193.8
[M+Na-2H]- 384.138846 182.0
[M]+ 363.16363142 185.9
[M]- 363.16472858 185.9
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