CID 537722

S-methyl 2-methylpropanethioate

Structural Information

Molecular Formula
C5H10OS
SMILES
CC(C)C(=O)SC
InChI
InChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3
InChIKey
JODNYDRGCYHKRC-UHFFFAOYSA-N
Compound name
S-methyl 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

108
Patents

118.045235 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 122.5
[M+Na]+ 141.034453 130.0
[M-H]- 117.037959 123.4
[M+NH4]+ 136.079058 145.7
[M+K]+ 157.008393 129.9
[M+H-H2O]+ 101.042495 118.2
[M+HCOO]- 163.043436 139.5
[M+CH3COO]- 177.059086 170.2
[M+Na-2H]- 139.019901 124.2
[M]+ 118.04468642 124.9
[M]- 118.04578358 124.9
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