CID 155978205

Tert-butyl 8-fluoro-5-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Structural Information

Molecular Formula
C14H17FN2O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CC(=C2C1)F)[N+](=O)[O-]
InChI
InChI=1S/C14H17FN2O4/c1-14(2,3)21-13(18)16-7-6-9-10(8-16)11(15)4-5-12(9)17(19)20/h4-5H,6-8H2,1-3H3
InChIKey
CADWCCFDWIYKFP-UHFFFAOYSA-N
Compound name
tert-butyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.11725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12453 164.6
[M+Na]+ 319.10647 170.9
[M-H]- 295.10997 166.4
[M+NH4]+ 314.15107 179.1
[M+K]+ 335.08041 164.8
[M+H-H2O]+ 279.11451 161.6
[M+HCOO]- 341.11545 181.3
[M+CH3COO]- 355.13110 196.9
[M+Na-2H]- 317.09192 170.6
[M]+ 296.11670 162.3
[M]- 296.11780 162.3
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.