CID 19092190

148870-57-9

Structural Information

Molecular Formula

C₁₅H₁₈INO₃

SMILES

COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCI)OC

InChI

InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3

InChIKey

VWPSZWNLEFZFQB-UHFFFAOYSA-N

Compound name

3-(3-iodopropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 387.03314 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	388.04042	170.6
[M+Na]+	410.02236	174.5
[M+NH4]+	405.06696	173.1
[M+K]+	425.99630	172.1
[M-H]-	386.02586	166.1
[M+Na-2H]-	408.00781	163.3
[M]+	387.03259	168.9
[M]-	387.03369	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe