CID 4638396

Methyl 3-(4-chlorobenzylthio)propionate

Structural Information

Molecular Formula
C11H13ClO2S
SMILES
COC(=O)CCSCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H13ClO2S/c1-14-11(13)6-7-15-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKey
PQEOEDRNMAZCCC-UHFFFAOYSA-N
Compound name
methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.03249 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03977 151.8
[M+Na]+ 267.02171 164.7
[M+NH4]+ 262.06631 160.7
[M+K]+ 282.99565 155.2
[M-H]- 243.02521 154.0
[M+Na-2H]- 265.00716 157.7
[M]+ 244.03194 155.0
[M]- 244.03304 155.0
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

patents stripe