CID 5271969

3-(cyanomethylsulfanyl)-5-phenyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H7N3S2
SMILES
C1=CC=C(C=C1)C2=C(C(=NS2)SCC#N)C#N
InChI
InChI=1S/C12H7N3S2/c13-6-7-16-12-10(8-14)11(17-15-12)9-4-2-1-3-5-9/h1-5H,7H2
InChIKey
YRQJZAQEVMHBKN-UHFFFAOYSA-N
Compound name
3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.00815 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.01543 174.8
[M+Na]+ 279.99737 187.2
[M-H]- 256.00087 180.2
[M+NH4]+ 275.04197 187.3
[M+K]+ 295.97131 182.1
[M+H-H2O]+ 240.00541 159.2
[M+HCOO]- 302.00635 180.5
[M+CH3COO]- 316.02200 181.9
[M+Na-2H]- 277.98282 172.8
[M]+ 257.00760 169.3
[M]- 257.00870 169.3
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.