CID 4962081

852399-78-1

Structural Information

Molecular Formula

C₁₀H₁₀N₂S

SMILES

CC1=C(C(=S)NC2=C1CCC2)C#N

InChI

InChI=1S/C10H10N2S/c1-6-7-3-2-4-9(7)12-10(13)8(6)5-11/h2-4H2,1H3,(H,12,13)

InChIKey

VQJXGYMFSRCMKL-UHFFFAOYSA-N

Compound name

4-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.05647 Da
Monoisotopic Mass: 0.9
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]+	191.063746	145.1
[M+Na]+	213.045688	157.9
[M-H]-	189.049194	147.7
[M+NH4]+	208.090293	164.9
[M+K]+	229.019628	151.8
[M+H-H2O]+	173.053730	133.6
[M+HCOO]-	235.054671	157.8
[M+CH3COO]-	249.070321	156.9
[M+Na-2H]-	211.031136	146.5
[M]+	190.05592142	140.2
[M]-	190.05701858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe