CID 49761184

893566-74-0

Structural Information

Molecular Formula
C14H18BrNO2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)Br
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKey
SZIPGDGOBMFCEH-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

311.0521 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05938 161.4
[M+Na]+ 334.04132 163.9
[M+NH4]+ 329.08592 165.7
[M+K]+ 350.01526 164.2
[M-H]- 310.04482 161.1
[M+Na-2H]- 332.02677 163.1
[M]+ 311.05155 160.5
[M]- 311.05265 160.5
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