CID 143236

55009-84-2

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂S

SMILES

CC(CSC1=CC=C(C=C1)Cl)C(=O)OC

InChI

InChI=1S/C11H13ClO2S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3

InChIKey

LQTPIEYMBJPFQS-UHFFFAOYSA-N

Compound name

methyl 3-(4-chlorophenyl)sulfanyl-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.03249 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.039766	149.9
[M+Na]+	267.021708	157.8
[M-H]-	243.025214	153.8
[M+NH4]+	262.066313	168.9
[M+K]+	282.995648	154.0
[M+H-H2O]+	227.029750	145.0
[M+HCOO]-	289.030691	162.6
[M+CH3COO]-	303.046341	190.2
[M+Na-2H]-	265.007156	150.5
[M]+	244.03194142	155.9
[M]-	244.03303858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe