CID 28647

Didesethylflurazepam

Structural Information

Molecular Formula
C17H15ClFN3O
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN
InChI
InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
InChIKey
MVAUDJDXZPBWOW-UHFFFAOYSA-N
Compound name
1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

92
Patents

331.08878 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09606 173.7
[M+Na]+ 354.07800 183.9
[M-H]- 330.08150 178.3
[M+NH4]+ 349.12260 186.3
[M+K]+ 370.05194 181.5
[M+H-H2O]+ 314.08604 164.0
[M+HCOO]- 376.08698 187.9
[M+CH3COO]- 390.10263 184.0
[M+Na-2H]- 352.06345 177.0
[M]+ 331.08823 171.5
[M]- 331.08933 171.5
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