CID 71644

Damotepine

Structural Information

Molecular Formula

C₁₇H₁₇NS

SMILES

CN(C)CC1=CC2=CC=CC=C2SC3=CC=CC=C31

InChI

InChI=1S/C17H17NS/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17/h3-11H,12H2,1-2H3

InChIKey

BRCYAOFSVFIBPV-UHFFFAOYSA-N

Compound name

1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 35
Patents: 267.1082 Da
Monoisotopic Mass: 3.9
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]+	268.115476	159.6
[M+Na]+	290.097418	166.1
[M-H]-	266.100924	167.3
[M+NH4]+	285.142023	178.2
[M+K]+	306.071358	166.1
[M+H-H2O]+	250.105460	154.6
[M+HCOO]-	312.106401	177.0
[M+CH3COO]-	326.122051	171.4
[M+Na-2H]-	288.082866	164.9
[M]+	267.10765142	160.1
[M]-	267.10874858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe