CID 135411057

Chembl382801

Structural Information

Molecular Formula
C22H23FN4O2
SMILES
C1CCC(CC1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
InChI
InChI=1S/C22H23FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h4-7,10-14,20H,1-3,8-9H2,(H,24,28)(H2,25,27,29)
InChIKey
PUROAWTVOQLDBR-UHFFFAOYSA-N
Compound name
1-(5-cyclohexyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(2-fluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1805 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.18778 194.2
[M+Na]+ 417.16972 197.1
[M-H]- 393.17322 199.6
[M+NH4]+ 412.21432 201.3
[M+K]+ 433.14366 195.5
[M+H-H2O]+ 377.17776 182.7
[M+HCOO]- 439.17870 207.6
[M+CH3COO]- 453.19435 200.4
[M+Na-2H]- 415.15517 195.6
[M]+ 394.17995 183.3
[M]- 394.18105 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.