CID 3155

Dothiepin

Structural Information

Molecular Formula

C₁₉H₂₁NS

SMILES

CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31

InChI

InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

InChIKey

PHTUQLWOUWZIMZ-UHFFFAOYSA-N

Compound name

3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 386
References: 9109
Patents: 295.13947 Da
Monoisotopic Mass: 4.5
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]+	296.146746	168.4
[M+Na]+	318.128688	173.4
[M-H]-	294.132194	175.3
[M+NH4]+	313.173293	185.8
[M+K]+	334.102628	172.5
[M+H-H2O]+	278.136730	163.1
[M+HCOO]-	340.137671	183.9
[M+CH3COO]-	354.153321	178.9
[M+Na-2H]-	316.114136	171.8
[M]+	295.13892142	167.5
[M]-	295.14001858	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe