CID 71748584

Tert-butyl 8-amino-5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula
C14H19BrN2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CC(=C2C1)N)Br
InChI
InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8,16H2,1-3H3
InChIKey
DPCDGWCFUVLWBY-UHFFFAOYSA-N
Compound name
tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

326.063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.070276 170.2
[M+Na]+ 349.052218 179.9
[M-H]- 325.055724 175.2
[M+NH4]+ 344.096823 187.7
[M+K]+ 365.026158 168.6
[M+H-H2O]+ 309.060260 169.2
[M+HCOO]- 371.061201 184.8
[M+CH3COO]- 385.076851 206.3
[M+Na-2H]- 347.037666 174.6
[M]+ 326.06245142 187.1
[M]- 326.06354858 187.1
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