CID 54692337

Schembl4750174

Structural Information

Molecular Formula
C18H17F2N3O3
SMILES
CN1CCC2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC(=C(C=C4)F)F)O
InChI
InChI=1S/C18H17F2N3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-11(19)12(20)8-10/h2-3,8,24H,4-7,9H2,1H3
InChIKey
UOEBJDSJUPFPEM-UHFFFAOYSA-N
Compound name
11-[(3,4-difluorophenyl)methyl]-8-hydroxy-5-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

0
References

7
Patents

361.1238 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13108 186.4
[M+Na]+ 384.11302 196.7
[M-H]- 360.11652 187.5
[M+NH4]+ 379.15762 198.5
[M+K]+ 400.08696 189.7
[M+H-H2O]+ 344.12106 175.6
[M+HCOO]- 406.12200 196.7
[M+CH3COO]- 420.13765 195.0
[M+Na-2H]- 382.09847 183.7
[M]+ 361.12325 183.0
[M]- 361.12435 183.0
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