CID 512962

3-phenylisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H6N2S
SMILES
C1=CC=C(C=C1)C2=NSC=C2C#N
InChI
InChI=1S/C10H6N2S/c11-6-9-7-13-12-10(9)8-4-2-1-3-5-8/h1-5,7H
InChIKey
LKHZZEODTDWANF-UHFFFAOYSA-N
Compound name
3-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

186.02516 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03244 143.5
[M+Na]+ 209.01438 155.9
[M-H]- 185.01788 148.9
[M+NH4]+ 204.05898 162.4
[M+K]+ 224.98832 150.9
[M+H-H2O]+ 169.02242 130.1
[M+HCOO]- 231.02336 160.1
[M+CH3COO]- 245.03901 156.0
[M+Na-2H]- 206.99983 146.4
[M]+ 186.02461 140.0
[M]- 186.02571 140.0
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

patents stripe