CID 41247

54951-32-5

Structural Information

Molecular Formula
C20H20ClN3O
SMILES
C1CC2=CC=CC=C2N(C(=O)C1C3=CC=C(C=C3)Cl)CC4=NCCN4
InChI
InChI=1S/C20H20ClN3O/c21-16-8-5-14(6-9-16)17-10-7-15-3-1-2-4-18(15)24(20(17)25)13-19-22-11-12-23-19/h1-6,8-9,17H,7,10-13H2,(H,22,23)
InChIKey
XQKDTERCKFKPDY-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1295 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.136776 185.7
[M+Na]+ 376.118718 193.3
[M-H]- 352.122224 191.4
[M+NH4]+ 371.163323 196.6
[M+K]+ 392.092658 188.7
[M+H-H2O]+ 336.126760 174.5
[M+HCOO]- 398.127701 195.7
[M+CH3COO]- 412.143351 194.0
[M+Na-2H]- 374.104166 185.5
[M]+ 353.12895142 180.6
[M]- 353.13004858 180.6
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

No patent data available for this compound.