CID 17859794

3-(1,3-thiazol-4-yl)benzonitrile

Structural Information

Molecular Formula
C10H6N2S
SMILES
C1=CC(=CC(=C1)C2=CSC=N2)C#N
InChI
InChI=1S/C10H6N2S/c11-5-8-2-1-3-9(4-8)10-6-13-7-12-10/h1-4,6-7H
InChIKey
AJQVIAOTJPFHQO-UHFFFAOYSA-N
Compound name
3-(1,3-thiazol-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

186.02516 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03244 135.9
[M+Na]+ 209.01438 149.3
[M+NH4]+ 204.05898 142.3
[M+K]+ 224.98832 138.8
[M-H]- 185.01788 132.8
[M+Na-2H]- 206.99983 142.2
[M]+ 186.02461 136.6
[M]- 186.02571 136.6
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

patents stripe