CID 54692382

Schembl4754316

Structural Information

Molecular Formula
C21H23ClFN3O3
SMILES
CCN1C(=O)C2=C(C3=C(N2CC1(C)C)CCN(C3=O)CC4=CC(=C(C=C4)F)Cl)O
InChI
InChI=1S/C21H23ClFN3O3/c1-4-26-20(29)17-18(27)16-15(25(17)11-21(26,2)3)7-8-24(19(16)28)10-12-5-6-14(23)13(22)9-12/h5-6,9,27H,4,7-8,10-11H2,1-3H3
InChIKey
VKWYNSKIWHIDBB-UHFFFAOYSA-N
Compound name
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12,12-dimethyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

419.1412 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14848 200.8
[M+Na]+ 442.13042 212.3
[M-H]- 418.13392 203.1
[M+NH4]+ 437.17502 213.9
[M+K]+ 458.10436 204.3
[M+H-H2O]+ 402.13846 191.4
[M+HCOO]- 464.13940 206.6
[M+CH3COO]- 478.15505 209.2
[M+Na-2H]- 440.11587 197.5
[M]+ 419.14065 202.3
[M]- 419.14175 202.3
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

patents stripe