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

7
Patents

357.14886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15614 187.0
[M+Na]+ 380.13808 195.9
[M-H]- 356.14158 188.9
[M+NH4]+ 375.18268 199.1
[M+K]+ 396.11202 189.1
[M+H-H2O]+ 340.14612 176.6
[M+HCOO]- 402.14706 198.1
[M+CH3COO]- 416.16271 195.5
[M+Na-2H]- 378.12353 185.1
[M]+ 357.14831 184.5
[M]- 357.14941 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