CID 126970

146117-78-4

Structural Information

Molecular Formula
C14H16ClNO
SMILES
CN1[C@H]2CCC3=C([C@@H]2CCC1=O)C=CC(=C3)Cl
InChI
InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m0/s1
InChIKey
WQBIOEFDDDEARX-STQMWFEESA-N
Compound name
(4aS,10bS)-8-chloro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

926
Patents

249.09204 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09932 154.6
[M+Na]+ 272.08126 163.2
[M-H]- 248.08476 157.8
[M+NH4]+ 267.12586 173.8
[M+K]+ 288.05520 157.5
[M+H-H2O]+ 232.08930 148.0
[M+HCOO]- 294.09024 165.7
[M+CH3COO]- 308.10589 166.0
[M+Na-2H]- 270.06671 158.9
[M]+ 249.09149 152.7
[M]- 249.09259 152.7
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.