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
1
Annotation Hits

12
References

950
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

literature stripe

Patent stripe

patents stripe