CID 13092510

85175-65-1

Structural Information

Molecular Formula
C15H20ClNO3
SMILES
COC1=C(C=C2CC(=O)N(CCC2=C1)CCCCl)OC
InChI
InChI=1S/C15H20ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3
InChIKey
UKLLLQWDPVQNPO-UHFFFAOYSA-N
Compound name
3-(3-chloropropyl)-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

297.11316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12044 162.1
[M+Na]+ 320.10238 170.0
[M-H]- 296.10588 166.0
[M+NH4]+ 315.14698 177.8
[M+K]+ 336.07632 170.4
[M+H-H2O]+ 280.11042 155.8
[M+HCOO]- 342.11136 176.5
[M+CH3COO]- 356.12701 204.2
[M+Na-2H]- 318.08783 165.2
[M]+ 297.11261 164.3
[M]- 297.11371 164.3
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