CID 165931313

2-tert-butyl 3-methyl (3s)-7-bromo-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxylate

Structural Information

Molecular Formula
C16H20BrNO4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C[C@H]1C(=O)OC)C=CC(=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-9-11-7-12(17)6-5-10(11)8-13(18)14(19)21-4/h5-7,13H,8-9H2,1-4H3/t13-/m0/s1
InChIKey
AUVPVHBZXCGVRS-ZDUSSCGKSA-N
Compound name
2-O-tert-butyl 3-O-methyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.05756 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06484 177.7
[M+Na]+ 392.04678 187.1
[M-H]- 368.05028 183.0
[M+NH4]+ 387.09138 193.9
[M+K]+ 408.02072 177.3
[M+H-H2O]+ 352.05482 176.9
[M+HCOO]- 414.05576 191.0
[M+CH3COO]- 428.07141 211.2
[M+Na-2H]- 390.03223 181.0
[M]+ 369.05701 198.3
[M]- 369.05811 198.3
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

No patent data available for this compound.