CID 137698989

1868105-53-6

Structural Information

Molecular Formula
C21H24BrNO3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC(=C2)OCC3=CC=CC=C3)Br
InChI
InChI=1S/C21H24BrNO3/c1-21(2,3)26-20(24)23-10-9-16-11-17(12-19(22)18(16)13-23)25-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3
InChIKey
KIXBUTFIBMDTDZ-UHFFFAOYSA-N
Compound name
tert-butyl 8-bromo-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

417.09396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10124 195.1
[M+Na]+ 440.08318 203.3
[M-H]- 416.08668 202.8
[M+NH4]+ 435.12778 208.9
[M+K]+ 456.05712 192.1
[M+H-H2O]+ 400.09122 192.8
[M+HCOO]- 462.09216 208.5
[M+CH3COO]- 476.10781 219.8
[M+Na-2H]- 438.06863 198.7
[M]+ 417.09341 214.7
[M]- 417.09451 214.7
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