CID 156504363

3-(3,4-difluorophenyl)-1-methyl-1-(6-oxo-2,3,4,5,7,8,9,10-octahydro-1h-phenanthridin-1-yl)urea

Structural Information

Molecular Formula
C21H23F2N3O2
SMILES
CN(C1CCCC2=C1C3=C(CCCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C21H23F2N3O2/c1-26(21(28)24-12-9-10-15(22)16(23)11-12)18-8-4-7-17-19(18)13-5-2-3-6-14(13)20(27)25-17/h9-11,18H,2-8H2,1H3,(H,24,28)(H,25,27)
InChIKey
MQORKMWXVISFAL-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-1-methyl-1-(6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

387.17584 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18312 189.3
[M+Na]+ 410.16506 194.1
[M-H]- 386.16856 192.5
[M+NH4]+ 405.20966 200.4
[M+K]+ 426.13900 188.2
[M+H-H2O]+ 370.17310 177.6
[M+HCOO]- 432.17404 201.9
[M+CH3COO]- 446.18969 196.5
[M+Na-2H]- 408.15051 189.9
[M]+ 387.17529 181.5
[M]- 387.17639 181.5
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

patents stripe