CID 1218

71636-61-8

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₂

SMILES

C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2

InChIKey

GHWJEDJMOVUXEC-UHFFFAOYSA-N

Compound name

9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 301
References: 457
Patents: 289.08694 Da
Monoisotopic Mass: 2.7
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]+	290.09422	163.1
[M+Na]+	312.07616	175.9
[M+NH4]+	307.12076	170.9
[M+K]+	328.05010	169.7
[M-H]-	288.07966	166.3
[M+Na-2H]-	310.06161	169.6
[M]+	289.08639	166.2
[M]-	289.08749	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe