CID 465264

Chembl307994

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
CC1C2=C3C(=CC(=C2)Cl)NC(=O)N3CCN1CC=C(C)C
InChI
InChI=1S/C16H20ClN3O/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(H,18,21)
InChIKey
VRXARPJNPFOGAW-UHFFFAOYSA-N
Compound name
6-chloro-9-methyl-10-(3-methylbut-2-enyl)-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

4
References

9
Patents

305.1295 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13678 170.9
[M+Na]+ 328.11872 182.0
[M-H]- 304.12222 172.4
[M+NH4]+ 323.16332 186.5
[M+K]+ 344.09266 178.3
[M+H-H2O]+ 288.12676 163.0
[M+HCOO]- 350.12770 181.8
[M+CH3COO]- 364.14335 181.3
[M+Na-2H]- 326.10417 172.2
[M]+ 305.12895 171.7
[M]- 305.13005 171.7
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