CID 71463885

6-bromo-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Structural Information

Molecular Formula
C15H18BrNO4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1C(=O)O)C=CC(=C2)Br
InChI
InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
InChIKey
QSMPYYITXKRKLS-UHFFFAOYSA-N
Compound name
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

355.04193 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04921 173.7
[M+Na]+ 378.03115 183.0
[M-H]- 354.03465 177.8
[M+NH4]+ 373.07575 189.7
[M+K]+ 394.00509 172.5
[M+H-H2O]+ 338.03919 173.3
[M+HCOO]- 400.04013 185.8
[M+CH3COO]- 414.05578 206.8
[M+Na-2H]- 376.01660 177.1
[M]+ 355.04138 192.4
[M]- 355.04248 192.4
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