CID 20092

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(3-(dimethylamino)propyl)-5-(o-fluorophenyl)-, dihydrochloride

Structural Information

Molecular Formula
C20H21ClFN3O
SMILES
CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C20H21ClFN3O/c1-24(2)10-5-11-25-18-9-8-14(21)12-16(18)20(23-13-19(25)26)15-6-3-4-7-17(15)22/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKey
ZREXWFCZCPEJID-UHFFFAOYSA-N
Compound name
7-chloro-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

373.1357 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14298 185.2
[M+Na]+ 396.12492 194.2
[M-H]- 372.12842 191.1
[M+NH4]+ 391.16952 197.0
[M+K]+ 412.09886 192.7
[M+H-H2O]+ 356.13296 174.7
[M+HCOO]- 418.13390 199.4
[M+CH3COO]- 432.14955 195.0
[M+Na-2H]- 394.11037 187.3
[M]+ 373.13515 186.0
[M]- 373.13625 186.0
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