CID 59190846

Tert-butyl 6-acetyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(=O)C1=CC2=C(CN(CC2)C(=O)OC(C)(C)C)C=C1
InChI
InChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChIKey
PIPWCIVAFZNMML-UHFFFAOYSA-N
Compound name
tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

275.15213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.5
[M+Na]+ 298.141348 170.6
[M-H]- 274.144854 167.1
[M+NH4]+ 293.185953 180.6
[M+K]+ 314.115288 168.6
[M+H-H2O]+ 258.149390 157.8
[M+HCOO]- 320.150331 179.9
[M+CH3COO]- 334.165981 200.0
[M+Na-2H]- 296.126796 167.5
[M]+ 275.15158142 165.1
[M]- 275.15267858 165.1
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