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

392
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 166.1
[M+Na]+ 334.04132 176.0
[M-H]- 310.04482 171.5
[M+NH4]+ 329.08592 184.7
[M+K]+ 350.01526 165.4
[M+H-H2O]+ 294.04936 165.8
[M+HCOO]- 356.05030 180.6
[M+CH3COO]- 370.06595 201.1
[M+Na-2H]- 332.02677 171.8
[M]+ 311.05155 184.4
[M]- 311.05265 184.4
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