CID 54692332

Schembl4743344

Structural Information

Molecular Formula
C18H17ClFN3O3
SMILES
CN1CCC2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC(=C(C=C4)F)Cl)O
InChI
InChI=1S/C18H17ClFN3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-12(20)11(19)8-10/h2-3,8,24H,4-7,9H2,1H3
InChIKey
XUAUZUDTPBLDPO-UHFFFAOYSA-N
Compound name
11-[(3-chloro-4-fluorophenyl)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

377.09424 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10152 189.2
[M+Na]+ 400.08346 200.1
[M-H]- 376.08696 191.3
[M+NH4]+ 395.12806 201.6
[M+K]+ 416.05740 192.4
[M+H-H2O]+ 360.09150 179.6
[M+HCOO]- 422.09244 196.0
[M+CH3COO]- 436.10809 198.0
[M+Na-2H]- 398.06891 186.6
[M]+ 377.09369 189.0
[M]- 377.09479 189.0
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