CID 54692356

Schembl4747960

Structural Information

Molecular Formula
C19H18FN3O3
SMILES
CC1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC=C(C=C4)F
InChI
InChI=1S/C19H18FN3O3/c1-11-9-22(10-12-3-5-13(20)6-4-12)18(25)14-15(11)23-8-7-21(2)19(26)16(23)17(14)24/h3-6,9,24H,7-8,10H2,1-2H3
InChIKey
KLSZYJCLFCXZTQ-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-3,11-dimethyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

355.1332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14048 185.1
[M+Na]+ 378.12242 197.9
[M-H]- 354.12592 188.7
[M+NH4]+ 373.16702 197.9
[M+K]+ 394.09636 190.6
[M+H-H2O]+ 338.13046 175.0
[M+HCOO]- 400.13140 200.4
[M+CH3COO]- 414.14705 195.5
[M+Na-2H]- 376.10787 185.3
[M]+ 355.13265 187.3
[M]- 355.13375 187.3
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

No patent data available for this compound.