CID 453582

136722-72-0

Structural Information

Molecular Formula
C18H24ClN3O
SMILES
CCC(=CCN1CC2=C3C(=CC(=C2)Cl)NC(=O)N3C[C@@H]1C)CC
InChI
InChI=1S/C18H24ClN3O/c1-4-13(5-2)6-7-21-11-14-8-15(19)9-16-17(14)22(10-12(21)3)18(23)20-16/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKey
WHTSSIODQOYDDM-LBPRGKRZSA-N
Compound name
(11S)-6-chloro-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.1608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16808 179.7
[M+Na]+ 356.15002 190.0
[M-H]- 332.15352 180.9
[M+NH4]+ 351.19462 194.3
[M+K]+ 372.12396 185.9
[M+H-H2O]+ 316.15806 171.4
[M+HCOO]- 378.15900 190.0
[M+CH3COO]- 392.17465 189.3
[M+Na-2H]- 354.13547 180.1
[M]+ 333.16025 181.2
[M]- 333.16135 181.2
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

No patent data available for this compound.