CID 453594

136722-89-9

Structural Information

Molecular Formula
C16H20ClN3O
SMILES
CC1CN2C(=O)CNC3=CC(=CC(=C32)CN1CC4CC4)Cl
InChI
InChI=1S/C16H20ClN3O/c1-10-7-20-15(21)6-18-14-5-13(17)4-12(16(14)20)9-19(10)8-11-2-3-11/h4-5,10-11,18H,2-3,6-9H2,1H3
InChIKey
RFUADSKCKCQAFG-UHFFFAOYSA-N
Compound name
7-chloro-11-(cyclopropylmethyl)-12-methyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.1295 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13678 174.5
[M+Na]+ 328.11872 183.7
[M-H]- 304.12222 177.3
[M+NH4]+ 323.16332 183.0
[M+K]+ 344.09266 179.6
[M+H-H2O]+ 288.12676 165.0
[M+HCOO]- 350.12770 181.6
[M+CH3COO]- 364.14335 182.6
[M+Na-2H]- 326.10417 176.3
[M]+ 305.12895 172.5
[M]- 305.13005 172.5
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.