CID 104376

4-pyridylmercaptoacetyl chloride hydrochloride

Structural Information

Molecular Formula
C7H6ClNOS
SMILES
C1=CN=CC=C1SCC(=O)Cl
InChI
InChI=1S/C7H6ClNOS/c8-7(10)5-11-6-1-3-9-4-2-6/h1-4H,5H2
InChIKey
IVRIXACFKSSWNB-UHFFFAOYSA-N
Compound name
2-pyridin-4-ylsulfanylacetyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

186.98586 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.99314 132.7
[M+Na]+ 209.97508 141.9
[M-H]- 185.97858 135.3
[M+NH4]+ 205.01968 152.5
[M+K]+ 225.94902 138.0
[M+H-H2O]+ 169.98312 127.4
[M+HCOO]- 231.98406 146.2
[M+CH3COO]- 245.99971 177.6
[M+Na-2H]- 207.96053 137.0
[M]+ 186.98531 136.4
[M]- 186.98641 136.4
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