CID 512974

3-(methylthio)-5-(1-naphthyl)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C15H10N2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C15H10N2S2/c1-18-15-13(9-16)14(19-17-15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
InChIKey
GXWWOGWUFODXKT-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-naphthalen-1-yl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.02853 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03581 171.6
[M+Na]+ 305.01775 186.8
[M-H]- 281.02125 178.2
[M+NH4]+ 300.06235 188.9
[M+K]+ 320.99169 178.5
[M+H-H2O]+ 265.02579 159.1
[M+HCOO]- 327.02673 182.8
[M+CH3COO]- 341.04238 182.9
[M+Na-2H]- 303.00320 172.6
[M]+ 282.02798 171.7
[M]- 282.02908 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.