CID 20166

4196-18-3

Structural Information

Molecular Formula
C19H19ClFN3O
SMILES
CNCCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C19H19ClFN3O/c1-22-9-4-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-2-3-6-16(14)21/h2-3,5-8,11,22H,4,9-10,12H2,1H3
InChIKey
INQACWGYSKLWSY-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

359.12006 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12734 182.2
[M+Na]+ 382.10928 191.4
[M-H]- 358.11278 186.8
[M+NH4]+ 377.15388 193.8
[M+K]+ 398.08322 188.9
[M+H-H2O]+ 342.11732 171.9
[M+HCOO]- 404.11826 196.2
[M+CH3COO]- 418.13391 191.8
[M+Na-2H]- 380.09473 185.3
[M]+ 359.11951 181.4
[M]- 359.12061 181.4
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