CID 3037235

Isotiquimide

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CC1=C2CCCC(C2=NC=C1)C(=S)N

InChI

InChI=1S/C11H14N2S/c1-7-5-6-13-10-8(7)3-2-4-9(10)11(12)14/h5-6,9H,2-4H2,1H3,(H2,12,14)

InChIKey

PWPWEYFVLITGNU-UHFFFAOYSA-N

Compound name

4-methyl-5,6,7,8-tetrahydroquinoline-8-carbothioamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 244
Patents: 206.08777 Da
Monoisotopic Mass: 1.6
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]+	207.095046	143.1
[M+Na]+	229.076988	150.3
[M-H]-	205.080494	145.5
[M+NH4]+	224.121593	162.0
[M+K]+	245.050928	146.0
[M+H-H2O]+	189.085030	136.7
[M+HCOO]-	251.085971	157.0
[M+CH3COO]-	265.101621	188.3
[M+Na-2H]-	227.062436	145.6
[M]+	206.08722142	140.3
[M]-	206.08831858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe