CID 453580

136722-70-8

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
C[C@H]1CN2C3=C(CN1CC4CCC4)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C16H20ClN3O/c1-10-7-20-15-12(9-19(10)8-11-3-2-4-11)5-13(17)6-14(15)18-16(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKey
OHCDAJUVILOSQN-JTQLQIEISA-N
Compound name
(11S)-6-chloro-10-(cyclobutylmethyl)-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

2
References

0
Patents

305.1295 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13678 170.1
[M+Na]+ 328.11872 179.8
[M-H]- 304.12222 174.0
[M+NH4]+ 323.16332 179.5
[M+K]+ 344.09266 177.8
[M+H-H2O]+ 288.12676 157.9
[M+HCOO]- 350.12770 180.3
[M+CH3COO]- 364.14335 179.9
[M+Na-2H]- 326.10417 171.7
[M]+ 305.12895 177.6
[M]- 305.13005 177.6
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.