CID 54692384

Schembl4744307

Structural Information

Molecular Formula
C19H20FN3O3
SMILES
CC1CN2C3=C(C(=C2C(=O)N1C)O)C(=O)N(CC3)CC4=CC=C(C=C4)F
InChI
InChI=1S/C19H20FN3O3/c1-11-9-23-14-7-8-22(10-12-3-5-13(20)6-4-12)18(25)15(14)17(24)16(23)19(26)21(11)2/h3-6,11,24H,7-10H2,1-2H3
InChIKey
LEKOWGJTEPNPOM-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-11,12-dimethyl-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 187.7
[M+Na]+ 380.13808 197.5
[M-H]- 356.14158 190.0
[M+NH4]+ 375.18268 200.1
[M+K]+ 396.11202 190.7
[M+H-H2O]+ 340.14612 177.7
[M+HCOO]- 402.14706 198.7
[M+CH3COO]- 416.16271 196.5
[M+Na-2H]- 378.12353 185.1
[M]+ 357.14831 185.7
[M]- 357.14941 185.7
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