CID 453581

136722-71-9

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
C[C@H]1CN2C3=C(CN1CCC4CC4)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C16H20ClN3O/c1-10-8-20-15-12(9-19(10)5-4-11-2-3-11)6-13(17)7-14(15)18-16(20)21/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)/t10-/m0/s1
InChIKey
QYGWFIGDQHROEV-JTQLQIEISA-N
Compound name
(11S)-6-chloro-10-(2-cyclopropylethyl)-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13678 171.9
[M+Na]+ 328.11872 183.8
[M-H]- 304.12222 176.1
[M+NH4]+ 323.16332 182.6
[M+K]+ 344.09266 178.6
[M+H-H2O]+ 288.12676 163.3
[M+HCOO]- 350.12770 183.6
[M+CH3COO]- 364.14335 181.8
[M+Na-2H]- 326.10417 173.8
[M]+ 305.12895 174.5
[M]- 305.13005 174.5
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.