CID 41247

Brn 0712477

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]+ 354.13678 185.7
[M+Na]+ 376.11872 193.3
[M-H]- 352.12222 191.4
[M+NH4]+ 371.16332 196.6
[M+K]+ 392.09266 188.7
[M+H-H2O]+ 336.12676 174.5
[M+HCOO]- 398.12770 195.7
[M+CH3COO]- 412.14335 194.0
[M+Na-2H]- 374.10417 185.5
[M]+ 353.12895 180.6
[M]- 353.13005 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.