CID 170916185

Tert-butyl 6-formyl-5-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC1=C(C=CC2=C1CCN(C2)C(=O)OC(C)(C)C)C=O
InChI
InChI=1S/C16H21NO3/c1-11-13(10-18)6-5-12-9-17(8-7-14(11)12)15(19)20-16(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKey
HQQKYONOKVJAFI-UHFFFAOYSA-N
Compound name
tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.7
[M+Na]+ 298.141348 172.0
[M-H]- 274.144854 167.7
[M+NH4]+ 293.185953 181.2
[M+K]+ 314.115288 169.5
[M+H-H2O]+ 258.149390 158.1
[M+HCOO]- 320.150331 181.1
[M+CH3COO]- 334.165981 200.4
[M+Na-2H]- 296.126796 168.2
[M]+ 275.15158142 166.4
[M]- 275.15267858 166.4
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

No patent data available for this compound.