CID 117681

25961-11-9

Structural Information

Molecular Formula

C₁₆H₁₄ClNO

SMILES

CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

InChIKey

NMZOSOMVILZBJL-UHFFFAOYSA-N

Compound name

1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 271.0764 Da
Monoisotopic Mass: 3.8
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]+	272.08368	156.6
[M+Na]+	294.06562	166.1
[M-H]-	270.06912	161.8
[M+NH4]+	289.11022	174.2
[M+K]+	310.03956	164.3
[M+H-H2O]+	254.07366	151.0
[M+HCOO]-	316.07460	170.7
[M+CH3COO]-	330.09025	168.5
[M+Na-2H]-	292.05107	162.5
[M]+	271.07585	155.9
[M]-	271.07695	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe