CID 4822

Pimethixene

Structural Information

Molecular Formula

C₁₉H₁₉NS

SMILES

CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1

InChI

InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3

InChIKey

NZLVRVYNQYGMAB-UHFFFAOYSA-N

Compound name

1-methyl-4-thioxanthen-9-ylidenepiperidine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 28
References: 674
Patents: 293.1238 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]+	294.131076	165.5
[M+Na]+	316.113018	172.2
[M-H]-	292.116524	171.3
[M+NH4]+	311.157623	181.9
[M+K]+	332.086958	165.2
[M+H-H2O]+	276.121060	156.9
[M+HCOO]-	338.122001	176.0
[M+CH3COO]-	352.137651	175.5
[M+Na-2H]-	314.098466	168.5
[M]+	293.12325142	161.3
[M]-	293.12434858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe