CID 51599

72469-17-1

Structural Information

Molecular Formula
C17H23FN2O
SMILES
CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H23FN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21)/t13-,15-,16?/m1/s1
InChIKey
ZXUXBBXHJDRZIY-CWSLVUQWSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.17944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18672 169.0
[M+Na]+ 313.16866 172.5
[M-H]- 289.17216 172.2
[M+NH4]+ 308.21326 183.4
[M+K]+ 329.14260 167.9
[M+H-H2O]+ 273.17670 159.1
[M+HCOO]- 335.17764 182.8
[M+CH3COO]- 349.19329 205.5
[M+Na-2H]- 311.15411 170.0
[M]+ 290.17889 160.5
[M]- 290.17999 160.5
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

No patent data available for this compound.