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]+ 370.064836 177.7
[M+Na]+ 392.046778 187.1
[M-H]- 368.050284 183.0
[M+NH4]+ 387.091383 193.9
[M+K]+ 408.020718 177.3
[M+H-H2O]+ 352.054820 176.9
[M+HCOO]- 414.055761 191.0
[M+CH3COO]- 428.071411 211.2
[M+Na-2H]- 390.032226 181.0
[M]+ 369.05701142 198.3
[M]- 369.05810858 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.