CID 15955608

Chembl376535

Structural Information

Molecular Formula
C21H18ClNO
SMILES
CCC1(CC2=CC=CC=C2N3C=CC=C3C1=O)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H18ClNO/c1-2-21(16-8-5-9-17(22)13-16)14-15-7-3-4-10-18(15)23-12-6-11-19(23)20(21)24/h3-13H,2,14H2,1H3
InChIKey
BBHRXLPMHTVRTP-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-5-ethyl-6H-pyrrolo[1,2-a][1]benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.1077 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11498 181.1
[M+Na]+ 358.09692 192.0
[M-H]- 334.10042 189.7
[M+NH4]+ 353.14152 199.6
[M+K]+ 374.07086 187.0
[M+H-H2O]+ 318.10496 173.8
[M+HCOO]- 380.10590 196.3
[M+CH3COO]- 394.12155 192.4
[M+Na-2H]- 356.08237 184.3
[M]+ 335.10715 181.4
[M]- 335.10825 181.4
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.