CID 71306592

2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C21H24BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3C(=O)C4C5CC(C4C3=O)C=C5
InChI
InChI=1S/C21H24BNO4/c1-20(2)21(3,4)27-22(26-20)14-7-9-15(10-8-14)23-18(24)16-12-5-6-13(11-12)17(16)19(23)25/h5-10,12-13,16-17H,11H2,1-4H3
InChIKey
RMWHXARBVKENMV-UHFFFAOYSA-N
Compound name
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.17984 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18712 181.6
[M+Na]+ 388.16906 192.2
[M-H]- 364.17256 193.4
[M+NH4]+ 383.21366 204.2
[M+K]+ 404.14300 189.4
[M+H-H2O]+ 348.17710 179.8
[M+HCOO]- 410.17804 197.9
[M+CH3COO]- 424.19369 194.2
[M+Na-2H]- 386.15451 178.1
[M]+ 365.17929 186.3
[M]- 365.18039 186.3
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.