CID 465246

Chembl164659

Structural Information

Molecular Formula
C18H24ClN3O
SMILES
CC(C)[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C18H24ClN3O/c1-11(2)5-6-21-9-13-7-14(19)8-15-17(13)22(18(23)20-15)10-16(21)12(3)4/h5,7-8,12,16H,6,9-10H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKey
IMETZKGCECECRW-MRXNPFEDSA-N
Compound name
(11S)-6-chloro-10-(3-methylbut-2-enyl)-11-propan-2-yl-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

1
References

0
Patents

333.1608 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16808 178.6
[M+Na]+ 356.15002 188.6
[M-H]- 332.15352 180.0
[M+NH4]+ 351.19462 193.1
[M+K]+ 372.12396 185.1
[M+H-H2O]+ 316.15806 170.6
[M+HCOO]- 378.15900 188.0
[M+CH3COO]- 392.17465 188.2
[M+Na-2H]- 354.13547 178.1
[M]+ 333.16025 179.6
[M]- 333.16135 179.7
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

No patent data available for this compound.