CID 164008

116526-42-2

Structural Information

Molecular Formula

C₁₂H₈ClNS₂

SMILES

CSC1=C(C(=CS1)C2=CC=C(C=C2)Cl)C#N

InChI

InChI=1S/C12H8ClNS2/c1-15-12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3

InChIKey

PSQCZWWOKDAVQV-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 264.97867 Da
Monoisotopic Mass: 4.4
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]+	265.98595	165.2
[M+Na]+	287.96789	179.7
[M-H]-	263.97139	173.0
[M+NH4]+	283.01249	184.4
[M+K]+	303.94183	172.2
[M+H-H2O]+	247.97593	154.4
[M+HCOO]-	309.97687	173.2
[M+CH3COO]-	323.99252	177.1
[M+Na-2H]-	285.95334	163.7
[M]+	264.97812	165.5
[M]-	264.97922	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe