CID 156504263

3-(3-chloro-4-fluoro-phenyl)-1-methyl-1-(6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)urea

Structural Information

Molecular Formula
C20H17ClFN3O3
SMILES
CN(C1COCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C20H17ClFN3O3/c1-25(20(27)23-11-6-7-15(22)14(21)8-11)17-10-28-9-16-18(17)12-4-2-3-5-13(12)19(26)24-16/h2-8,17H,9-10H2,1H3,(H,23,27)(H,24,26)
InChIKey
OBPAWLSEXVDLRD-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

401.09424 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10152 191.2
[M+Na]+ 424.08346 199.4
[M-H]- 400.08696 197.4
[M+NH4]+ 419.12806 201.7
[M+K]+ 440.05740 194.2
[M+H-H2O]+ 384.09150 181.1
[M+HCOO]- 446.09244 203.1
[M+CH3COO]- 460.10809 200.2
[M+Na-2H]- 422.06891 195.1
[M]+ 401.09369 191.9
[M]- 401.09479 191.9
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

No patent data available for this compound.