CID 512959

5-chloro-3-phenyl-4-isothiazolecarbonitrile

Structural Information

Molecular Formula
C10H5ClN2S
SMILES
C1=CC=C(C=C1)C2=NSC(=C2C#N)Cl
InChI
InChI=1S/C10H5ClN2S/c11-10-8(6-12)9(13-14-10)7-4-2-1-3-5-7/h1-5H
InChIKey
XVZHEHJRVLCBAM-UHFFFAOYSA-N
Compound name
5-chloro-3-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

219.98619 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.99347 150.3
[M+Na]+ 242.97541 164.2
[M-H]- 218.97891 155.9
[M+NH4]+ 238.02001 169.0
[M+K]+ 258.94935 157.6
[M+H-H2O]+ 202.98345 137.8
[M+HCOO]- 264.98439 162.7
[M+CH3COO]- 279.00004 162.7
[M+Na-2H]- 240.96086 152.2
[M]+ 219.98564 148.8
[M]- 219.98674 148.8
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.