CID 560572

Methyl 2-(methylthio)butyrate

Structural Information

Molecular Formula
C6H12O2S
SMILES
CCC(C(=O)OC)SC
InChI
InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
InChIKey
PBYSEUNXLXTEAN-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

88
Patents

148.0558 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.06308 130.6
[M+Na]+ 171.04502 137.6
[M-H]- 147.04852 131.3
[M+NH4]+ 166.08962 152.6
[M+K]+ 187.01896 137.6
[M+H-H2O]+ 131.05306 125.9
[M+HCOO]- 193.05400 147.6
[M+CH3COO]- 207.06965 175.1
[M+Na-2H]- 169.03047 131.8
[M]+ 148.05525 134.8
[M]- 148.05635 134.8
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