CID 156504316

Schembl23536967

Structural Information

Molecular Formula
C21H18F3N3O2
SMILES
CN(C1CCCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C21H18F3N3O2/c1-27(21(29)25-12-6-8-15(23)16(24)10-12)18-4-2-3-17-19(18)13-7-5-11(22)9-14(13)20(28)26-17/h5-10,18H,2-4H2,1H3,(H,25,29)(H,26,28)
InChIKey
DTQMZAIGKXIBMP-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

401.1351 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14238 192.1
[M+Na]+ 424.12432 199.9
[M-H]- 400.12782 195.2
[M+NH4]+ 419.16892 203.0
[M+K]+ 440.09826 193.3
[M+H-H2O]+ 384.13236 179.5
[M+HCOO]- 446.13330 206.5
[M+CH3COO]- 460.14895 200.1
[M+Na-2H]- 422.10977 193.2
[M]+ 401.13455 186.7
[M]- 401.13565 186.7
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

No patent data available for this compound.