CID 118579

33948-19-5

Structural Information

Molecular Formula

C₁₅H₁₂ClNO

SMILES

C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)Cl

InChI

InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2

InChIKey

COHHZMJBMIHLGF-UHFFFAOYSA-N

Compound name

5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 257.06073 Da
Monoisotopic Mass: 4.2
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]+	258.06801	152.1
[M+Na]+	280.04995	161.2
[M-H]-	256.05345	157.1
[M+NH4]+	275.09455	170.0
[M+K]+	296.02389	159.4
[M+H-H2O]+	240.05799	146.5
[M+HCOO]-	302.05893	166.6
[M+CH3COO]-	316.07458	164.2
[M+Na-2H]-	278.03540	159.3
[M]+	257.06018	150.8
[M]-	257.06128	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe