CID 60726933

Methyl 3-[(6-chloropyridin-2-yl)sulfanyl]propanoate

Structural Information

Molecular Formula
C9H10ClNO2S
SMILES
COC(=O)CCSC1=NC(=CC=C1)Cl
InChI
InChI=1S/C9H10ClNO2S/c1-13-9(12)5-6-14-8-4-2-3-7(10)11-8/h2-4H,5-6H2,1H3
InChIKey
MZQQXNVTYHZWHB-UHFFFAOYSA-N
Compound name
methyl 3-[(6-chloro-2-pyridinyl)sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.01208 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.019356 144.7
[M+Na]+ 254.001298 153.8
[M-H]- 230.004804 147.4
[M+NH4]+ 249.045903 163.0
[M+K]+ 269.975238 149.9
[M+H-H2O]+ 214.009340 139.1
[M+HCOO]- 276.010281 157.8
[M+CH3COO]- 290.025931 186.0
[M+Na-2H]- 251.986746 147.4
[M]+ 231.01153142 150.9
[M]- 231.01262858 150.9
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.