CID 464115

Chloro(cyclohexylmethyl)[?]one

Structural Information

Molecular Formula
C22H20ClN3O2
SMILES
C1CCC(CC1)CN2C3=C(C=CC4=CC=CC=C43)OC5=NN=C(C=C5C2=O)Cl
InChI
InChI=1S/C22H20ClN3O2/c23-19-12-17-21(25-24-19)28-18-11-10-15-8-4-5-9-16(15)20(18)26(22(17)27)13-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2
InChIKey
QGUSKWSJICDAPX-UHFFFAOYSA-N
Compound name
6-chloro-10-(cyclohexylmethyl)-2-oxa-4,5,10-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1244 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13168 193.6
[M+Na]+ 416.11362 202.6
[M-H]- 392.11712 199.4
[M+NH4]+ 411.15822 202.7
[M+K]+ 432.08756 199.3
[M+H-H2O]+ 376.12166 181.9
[M+HCOO]- 438.12260 199.8
[M+CH3COO]- 452.13825 201.5
[M+Na-2H]- 414.09907 197.7
[M]+ 393.12385 191.0
[M]- 393.12495 191.0
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.