CID 3041155

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(2-(diethylamino)ethyl)-5-(2-fluorophenyl)-, n-oxide, dihydrate

Structural Information

Molecular Formula
C21H23ClFN3O2
SMILES
CC[N+](CC)(CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)[O-]
InChI
InChI=1S/C21H23ClFN3O2/c1-3-26(28,4-2)12-11-25-19-10-9-15(22)13-17(19)21(24-14-20(25)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKey
HJWLNFSXEBRZHQ-UHFFFAOYSA-N
Compound name
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-diethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15355 195.8
[M+Na]+ 426.13549 203.2
[M-H]- 402.13899 200.0
[M+NH4]+ 421.18009 205.3
[M+K]+ 442.10943 196.9
[M+H-H2O]+ 386.14353 189.9
[M+HCOO]- 448.14447 207.8
[M+CH3COO]- 462.16012 218.9
[M+Na-2H]- 424.12094 200.7
[M]+ 403.14572 193.9
[M]- 403.14682 193.9
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

No patent data available for this compound.