CID 46901921

(3r)-2-[(tert-butoxy)carbonyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C15H18FNO4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C[C@@H]1C(=O)O)C=C(C=C2)F
InChI
InChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-9-4-5-11(16)6-10(9)7-12(17)13(18)19/h4-6,12H,7-8H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKey
RPIVJWKAEDUERE-GFCCVEGCSA-N
Compound name
(3R)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12198 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12926 166.1
[M+Na]+ 318.11120 173.0
[M-H]- 294.11470 166.4
[M+NH4]+ 313.15580 180.7
[M+K]+ 334.08514 170.6
[M+H-H2O]+ 278.11924 158.9
[M+HCOO]- 340.12018 179.3
[M+CH3COO]- 354.13583 200.7
[M+Na-2H]- 316.09665 168.1
[M]+ 295.12143 165.2
[M]- 295.12253 165.2
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.