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

23
Patents

275.15213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.5
[M+Na]+ 298.14135 170.6
[M-H]- 274.14485 167.1
[M+NH4]+ 293.18595 180.6
[M+K]+ 314.11529 168.6
[M+H-H2O]+ 258.14939 157.8
[M+HCOO]- 320.15033 179.9
[M+CH3COO]- 334.16598 200.0
[M+Na-2H]- 296.12680 167.5
[M]+ 275.15158 165.1
[M]- 275.15268 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