CID 8966

Azapetine

Structural Information

Molecular Formula

C₁₇H₁₇N

SMILES

C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1

InChI

InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2

InChIKey

NYGHGTMKALXFIA-UHFFFAOYSA-N

Compound name

6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 39
References: 238
Patents: 235.1361 Da
Monoisotopic Mass: 3.6
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]+	236.143376	152.3
[M+Na]+	258.125318	159.3
[M-H]-	234.128824	157.2
[M+NH4]+	253.169923	170.0
[M+K]+	274.099258	157.2
[M+H-H2O]+	218.133360	146.3
[M+HCOO]-	280.134301	170.9
[M+CH3COO]-	294.149951	163.8
[M+Na-2H]-	256.110766	159.7
[M]+	235.13555142	148.7
[M]-	235.13664858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe