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 150.1
[M+Na]+ 267.02171 158.4
[M-H]- 243.02521 154.0
[M+NH4]+ 262.06631 169.3
[M+K]+ 282.99565 154.1
[M+H-H2O]+ 227.02975 145.1
[M+HCOO]- 289.03069 163.9
[M+CH3COO]- 303.04634 189.4
[M+Na-2H]- 265.00716 151.8
[M]+ 244.03194 156.7
[M]- 244.03304 156.7
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