CID 57792689

1-[[(methylthio)carbonyl]oxy]ethyl 2-methylpropanoate

Structural Information

Molecular Formula
C8H14O4S
SMILES
CC(C)C(=O)OC(C)OC(=O)SC
InChI
InChI=1S/C8H14O4S/c1-5(2)7(9)11-6(3)12-8(10)13-4/h5-6H,1-4H3
InChIKey
HRMLDMALWZLZAF-UHFFFAOYSA-N
Compound name
1-methylsulfanylcarbonyloxyethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

206.06128 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.068556 145.0
[M+Na]+ 229.050498 150.8
[M-H]- 205.054004 145.3
[M+NH4]+ 224.095103 164.3
[M+K]+ 245.024438 151.5
[M+H-H2O]+ 189.058540 139.7
[M+HCOO]- 251.059481 159.9
[M+CH3COO]- 265.075131 184.6
[M+Na-2H]- 227.035946 143.2
[M]+ 206.06073142 150.7
[M]- 206.06182858 150.7
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