CID 13336283

93592-57-5

Structural Information

Molecular Formula
C20H19ClFN3O
SMILES
C1CNCCC1N2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C20H19ClFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2
InChIKey
WTKILVRWQIDUGP-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

371.12006 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12734 187.3
[M+Na]+ 394.10928 195.1
[M-H]- 370.11278 191.3
[M+NH4]+ 389.15388 195.9
[M+K]+ 410.08322 190.8
[M+H-H2O]+ 354.11732 175.0
[M+HCOO]- 416.11826 194.3
[M+CH3COO]- 430.13391 194.8
[M+Na-2H]- 392.09473 188.1
[M]+ 371.11951 179.7
[M]- 371.12061 179.7
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