CID 89992807

1579518-76-5

Structural Information

Molecular Formula
C14H18BrNO3
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC(=C2)O)Br
InChI
InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(18)16-5-4-9-6-10(17)7-12(15)11(9)8-16/h6-7,17H,4-5,8H2,1-3H3
InChIKey
LHCHYFYHORWCPU-UHFFFAOYSA-N
Compound name
tert-butyl 8-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

327.047 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05428 169.0
[M+Na]+ 350.03622 179.0
[M-H]- 326.03972 173.3
[M+NH4]+ 345.08082 186.4
[M+K]+ 366.01016 168.1
[M+H-H2O]+ 310.04426 168.8
[M+HCOO]- 372.04520 182.1
[M+CH3COO]- 386.06085 201.9
[M+Na-2H]- 348.02167 173.7
[M]+ 327.04645 187.2
[M]- 327.04755 187.2
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