CID 140893935

2080319-48-6

Structural Information

Molecular Formula
C23H29BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CN(CC3)CC4=C(C=CC=C4Cl)C)C=C2
InChI
InChI=1S/C23H29BClNO2/c1-16-7-6-8-21(25)20(16)15-26-12-11-17-13-19(10-9-18(17)14-26)24-27-22(2,3)23(4,5)28-24/h6-10,13H,11-12,14-15H2,1-5H3
InChIKey
SMGJNTGQAWXXHF-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

397.198 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20528 196.1
[M+Na]+ 420.18722 205.6
[M-H]- 396.19072 206.5
[M+NH4]+ 415.23182 211.4
[M+K]+ 436.16116 201.2
[M+H-H2O]+ 380.19526 187.7
[M+HCOO]- 442.19620 205.8
[M+CH3COO]- 456.21185 206.4
[M+Na-2H]- 418.17267 195.9
[M]+ 397.19745 199.5
[M]- 397.19855 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe