CID 3627064

Methyl 3-(4-chlorophenylthio)propionate

Structural Information

Molecular Formula
C10H11ClO2S
SMILES
COC(=O)CCSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKey
DAMGUOXWBLUJSL-UHFFFAOYSA-N
Compound name
methyl 3-(4-chlorophenyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.01683 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02411 145.6
[M+Na]+ 253.00605 154.3
[M-H]- 229.00955 149.6
[M+NH4]+ 248.05065 165.3
[M+K]+ 268.97999 150.2
[M+H-H2O]+ 213.01409 140.8
[M+HCOO]- 275.01503 159.7
[M+CH3COO]- 289.03068 186.4
[M+Na-2H]- 250.99150 147.8
[M]+ 230.01628 151.8
[M]- 230.01738 151.8
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.