CID 10877535

Ethyl 2-chloro-2-(methylsulfanyl)acetate

Structural Information

Molecular Formula
C5H9ClO2S
SMILES
CCOC(=O)C(SC)Cl
InChI
InChI=1S/C5H9ClO2S/c1-3-8-5(7)4(6)9-2/h4H,3H2,1-2H3
InChIKey
PYRXAKHVTIHCFE-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-2-methylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

168.00117 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.00845 130.4
[M+Na]+ 190.99039 138.4
[M-H]- 166.99389 131.3
[M+NH4]+ 186.03499 152.4
[M+K]+ 206.96433 136.7
[M+H-H2O]+ 150.99843 127.0
[M+HCOO]- 212.99937 143.2
[M+CH3COO]- 227.01502 176.0
[M+Na-2H]- 188.97584 131.9
[M]+ 168.00062 135.9
[M]- 168.00172 135.9
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