CID 71306530

2-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1,2,3,4-tetrahydro-isoquinoline

Structural Information

Molecular Formula
C22H28BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCC4=CC=CC=C4C3
InChI
InChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)20-11-9-17(10-12-20)15-24-14-13-18-7-5-6-8-19(18)16-24/h5-12H,13-16H2,1-4H3
InChIKey
QPDBXVVQMPYSCO-UHFFFAOYSA-N
Compound name
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

349.2213 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.22858 184.5
[M+Na]+ 372.21052 192.0
[M-H]- 348.21402 194.8
[M+NH4]+ 367.25512 200.4
[M+K]+ 388.18446 189.3
[M+H-H2O]+ 332.21856 175.4
[M+HCOO]- 394.21950 199.3
[M+CH3COO]- 408.23515 195.2
[M+Na-2H]- 370.19597 186.7
[M]+ 349.22075 184.6
[M]- 349.22185 184.6
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

patents stripe