CID 90246

S-methyl 3-methylbutanethioate

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(C)CC(=O)SC
InChI
InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKey
MPLWTJZAFOVXKP-UHFFFAOYSA-N
Compound name
S-methyl 3-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

165
Patents

132.06088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 127.1
[M+Na]+ 155.050098 134.2
[M-H]- 131.053604 127.8
[M+NH4]+ 150.094703 149.7
[M+K]+ 171.024038 133.8
[M+H-H2O]+ 115.058140 122.6
[M+HCOO]- 177.059081 143.7
[M+CH3COO]- 191.074731 173.2
[M+Na-2H]- 153.035546 128.3
[M]+ 132.06033142 129.9
[M]- 132.06142858 129.9
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