CID 5365233

Dothiepin sulfoxide

Structural Information

Molecular Formula

C₁₉H₂₁NOS

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)C3=CC=CC=C31

InChI

InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

InChIKey

NBNPVRZHUPMVQS-GZTJUZNOSA-N

Compound name

(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1
Patents: 311.1344 Da
Monoisotopic Mass: 2.9
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]+	312.141676	171.5
[M+Na]+	334.123618	177.3
[M-H]-	310.127124	178.8
[M+NH4]+	329.168223	188.4
[M+K]+	350.097558	176.8
[M+H-H2O]+	294.131660	166.2
[M+HCOO]-	356.132601	187.4
[M+CH3COO]-	370.148251	182.2
[M+Na-2H]-	332.109066	174.4
[M]+	311.13385142	171.7
[M]-	311.13494858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe