CID 54685901

Schembl4743833

Structural Information

Molecular Formula
C20H20FN3O3
SMILES
CCC1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F)C
InChI
InChI=1S/C20H20FN3O3/c1-3-13-11-22(2)19(26)15-16(13)24-9-8-23(20(27)17(24)18(15)25)10-12-4-6-14(21)7-5-12/h4-7,11,25H,3,8-10H2,1-2H3
InChIKey
PAQKMZRIKUKVEI-UHFFFAOYSA-N
Compound name
3-ethyl-11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-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

369.14886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15614 189.6
[M+Na]+ 392.13808 201.9
[M-H]- 368.14158 193.0
[M+NH4]+ 387.18268 201.8
[M+K]+ 408.11202 194.4
[M+H-H2O]+ 352.14612 179.3
[M+HCOO]- 414.14706 204.6
[M+CH3COO]- 428.16271 199.6
[M+Na-2H]- 390.12353 189.3
[M]+ 369.14831 192.2
[M]- 369.14941 192.2
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