CID 16080

1972-74-3

Structural Information

Molecular Formula
C21H25ClFN3O
SMILES
CCN(CC)CCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C21H25ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13,21,24H,3-4,11-12,14H2,1-2H3
InChIKey
NDFYNPQEYIFWLP-UHFFFAOYSA-N
Compound name
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.16702 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17430 190.7
[M+Na]+ 412.15624 197.9
[M-H]- 388.15974 194.7
[M+NH4]+ 407.20084 201.1
[M+K]+ 428.13018 195.6
[M+H-H2O]+ 372.16428 180.2
[M+HCOO]- 434.16522 201.9
[M+CH3COO]- 448.18087 224.7
[M+Na-2H]- 410.14169 191.0
[M]+ 389.16647 188.8
[M]- 389.16757 188.8
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