CID 131585666

2-(chloromethyl)-1,3-thiazole-4-carbonitrile

Structural Information

Molecular Formula
C5H3ClN2S
SMILES
C1=C(N=C(S1)CCl)C#N
InChI
InChI=1S/C5H3ClN2S/c6-1-5-8-4(2-7)3-9-5/h3H,1H2
InChIKey
VOLPPSIJTTWWBY-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.97055 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.977826 131.2
[M+Na]+ 180.959768 144.3
[M-H]- 156.963274 134.5
[M+NH4]+ 176.004373 152.2
[M+K]+ 196.933708 140.6
[M+H-H2O]+ 140.967810 119.7
[M+HCOO]- 202.968751 143.6
[M+CH3COO]- 216.984401 185.3
[M+Na-2H]- 178.945216 134.2
[M]+ 157.97000142 129.9
[M]- 157.97109858 129.9
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

No patent data available for this compound.