CID 3084799

Tisoquone

Structural Information

Molecular Formula

C₁₇H₁₇NS

SMILES

CCC1(CNC(=S)C2=CC=CC=C21)C3=CC=CC=C3

InChI

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

InChIKey

CTCYPMQAPSGBTQ-UHFFFAOYSA-N

Compound name

4-ethyl-4-phenyl-2,3-dihydroisoquinoline-1-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 267.1082 Da
Monoisotopic Mass: 4.2
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	159.9
[M+Na]+	290.097418	167.8
[M-H]-	266.100924	164.4
[M+NH4]+	285.142023	177.9
[M+K]+	306.071358	160.8
[M+H-H2O]+	250.105460	152.5
[M+HCOO]-	312.106401	172.8
[M+CH3COO]-	326.122051	170.7
[M+Na-2H]-	288.082866	164.2
[M]+	267.10765142	157.4
[M]-	267.10874858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe