CID 13450654

93592-75-7

Structural Information

Molecular Formula
C21H21ClFN3O
SMILES
CN1CCC(CC1)N2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C21H21ClFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(22)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)23/h2-7,12,15H,8-11,13H2,1H3
InChIKey
KFBWEPYCAFJOBN-UHFFFAOYSA-N
Compound name
7-chloro-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

5
Patents

385.1357 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14298 191.9
[M+Na]+ 408.12492 200.5
[M-H]- 384.12842 197.3
[M+NH4]+ 403.16952 200.9
[M+K]+ 424.09886 196.8
[M+H-H2O]+ 368.13296 179.2
[M+HCOO]- 430.13390 199.9
[M+CH3COO]- 444.14955 199.8
[M+Na-2H]- 406.11037 191.8
[M]+ 385.13515 186.6
[M]- 385.13625 186.6
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