CID 13450650

1,3-dihydro-5-(2-fluorophenyl)-1-(1-methyl-4-piperidinyl)-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C21H22FN3O
SMILES
CN1CCC(CC1)N2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4F
InChI
InChI=1S/C21H22FN3O/c1-24-12-10-15(11-13-24)25-19-9-5-3-7-17(19)21(23-14-20(25)26)16-6-2-4-8-18(16)22/h2-9,15H,10-14H2,1H3
InChIKey
DBJUQQIMRVGVCC-UHFFFAOYSA-N
Compound name
5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

351.17468 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.18196 186.2
[M+Na]+ 374.16390 192.5
[M-H]- 350.16740 191.8
[M+NH4]+ 369.20850 195.2
[M+K]+ 390.13784 189.8
[M+H-H2O]+ 334.17194 173.8
[M+HCOO]- 396.17288 198.4
[M+CH3COO]- 410.18853 194.1
[M+Na-2H]- 372.14935 187.1
[M]+ 351.17413 178.4
[M]- 351.17523 178.4
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

patents stripe