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

1
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

patents stripe