CID 54688285

Chembl391431

Structural Information

Molecular Formula
C18H18FN3O3
SMILES
CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3)CC4=CC=C(C=C4)F
InChI
InChI=1S/C18H18FN3O3/c1-20-8-9-22-13-6-7-21(10-11-2-4-12(19)5-3-11)17(24)14(13)16(23)15(22)18(20)25/h2-5,23H,6-10H2,1H3
InChIKey
SHFPAIBHYHSLER-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-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

1
References

7
Patents

343.1332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14048 182.5
[M+Na]+ 366.12242 191.9
[M-H]- 342.12592 184.6
[M+NH4]+ 361.16702 195.2
[M+K]+ 382.09636 185.3
[M+H-H2O]+ 326.13046 172.4
[M+HCOO]- 388.13140 194.0
[M+CH3COO]- 402.14705 191.5
[M+Na-2H]- 364.10787 181.2
[M]+ 343.13265 179.8
[M]- 343.13375 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe