CID 58468001

(5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-9-ol

Structural Information

Molecular Formula
C16H16F2N2O
SMILES
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)O
InChI
InChI=1S/C16H16F2N2O/c17-12-5-1-3-9(14(12)18)10-6-7-13(21)16-11(15(10)19)4-2-8-20-16/h1-5,8,10,13,15,21H,6-7,19H2/t10-,13+,15-/m0/s1
InChIKey
LZGRTPPTGDJDKZ-ZBINZKHDSA-N
Compound name
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

290.12308 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13036 162.0
[M+Na]+ 313.11230 169.3
[M-H]- 289.11580 165.6
[M+NH4]+ 308.15690 175.7
[M+K]+ 329.08624 168.4
[M+H-H2O]+ 273.12034 153.4
[M+HCOO]- 335.12128 178.0
[M+CH3COO]- 349.13693 172.0
[M+Na-2H]- 311.09775 164.3
[M]+ 290.12253 153.5
[M]- 290.12363 153.5
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