CID 2773562

2-[2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-isoindole-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]+ 364.17146 181.3
[M+Na]+ 386.15340 192.0
[M-H]- 362.15690 193.2
[M+NH4]+ 381.19800 198.9
[M+K]+ 402.12734 189.6
[M+H-H2O]+ 346.16144 175.1
[M+HCOO]- 408.16238 199.5
[M+CH3COO]- 422.17803 193.8
[M+Na-2H]- 384.13885 182.0
[M]+ 363.16363 185.9
[M]- 363.16473 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