CID 54692341

Schembl4750297

Structural Information

Molecular Formula
C19H20FN3O3
SMILES
CCN1CCC2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H20FN3O3/c1-2-21-8-7-14-15(18(21)25)17(24)16-19(26)22(9-10-23(14)16)11-12-3-5-13(20)6-4-12/h3-6,24H,2,7-11H2,1H3
InChIKey
JZFQXZMLJGQRRD-UHFFFAOYSA-N
Compound name
5-ethyl-11-[(4-fluorophenyl)methyl]-8-hydroxy-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

8
Patents

357.14886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.156136 187.0
[M+Na]+ 380.138078 195.9
[M-H]- 356.141584 188.9
[M+NH4]+ 375.182683 199.1
[M+K]+ 396.112018 189.1
[M+H-H2O]+ 340.146120 176.6
[M+HCOO]- 402.147061 198.1
[M+CH3COO]- 416.162711 195.5
[M+Na-2H]- 378.123526 185.1
[M]+ 357.14831142 184.5
[M]- 357.14940858 184.5
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