CID 71115

Prothixene

Structural Information

Molecular Formula

C₁₈H₁₉NS

SMILES

CN(C)CCC=C1C2=CC=CC=C2SC3=CC=CC=C31

InChI

InChI=1S/C18H19NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-12H,7,13H2,1-2H3

InChIKey

JJSMYTSEKDSFKK-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-thioxanthen-9-ylidenepropan-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 95
Patents: 281.1238 Da
Monoisotopic Mass: 4.6
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]+	282.131076	162.5
[M+Na]+	304.113018	169.5
[M-H]-	280.116524	168.5
[M+NH4]+	299.157623	181.6
[M+K]+	320.086958	164.2
[M+H-H2O]+	264.121060	155.2
[M+HCOO]-	326.122001	178.8
[M+CH3COO]-	340.137651	174.0
[M+Na-2H]-	302.098466	167.2
[M]+	281.12325142	164.5
[M]-	281.12434858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe