CID 512971

3-methylsulfanyl-5-(p-tolyl)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H10N2S2
SMILES
CC1=CC=C(C=C1)C2=C(C(=NS2)SC)C#N
InChI
InChI=1S/C12H10N2S2/c1-8-3-5-9(6-4-8)11-10(7-13)12(15-2)14-16-11/h3-6H,1-2H3
InChIKey
NCDCYIQTUDMPLZ-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.02853 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03581 159.2
[M+Na]+ 269.01775 172.8
[M-H]- 245.02125 165.4
[M+NH4]+ 264.06235 177.0
[M+K]+ 284.99169 167.1
[M+H-H2O]+ 229.02579 146.7
[M+HCOO]- 291.02673 170.1
[M+CH3COO]- 305.04238 170.9
[M+Na-2H]- 267.00320 158.1
[M]+ 246.02798 158.2
[M]- 246.02908 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.