CID 156504335

Schembl23536985

Structural Information

Molecular Formula
C20H17ClFN3O2
SMILES
CN(C1CCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C20H17ClFN3O2/c1-25(20(27)23-11-6-7-15(22)14(21)10-11)17-9-8-16-18(17)12-4-2-3-5-13(12)19(26)24-16/h2-7,10,17H,8-9H2,1H3,(H,23,27)(H,24,26)
InChIKey
ZXVJFVZZXKYRBL-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

385.09933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10661 187.7
[M+Na]+ 408.08855 196.6
[M-H]- 384.09205 193.9
[M+NH4]+ 403.13315 202.2
[M+K]+ 424.06249 189.6
[M+H-H2O]+ 368.09659 178.9
[M+HCOO]- 430.09753 202.6
[M+CH3COO]- 444.11318 197.6
[M+Na-2H]- 406.07400 189.1
[M]+ 385.09878 188.5
[M]- 385.09988 188.5
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.