CID 46779070

S-methyl 4-methylpentanethioate

Structural Information

Molecular Formula
C7H14OS
SMILES
CC(C)CCC(=O)SC
InChI
InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKey
JOCKEOCKSBOIQA-UHFFFAOYSA-N
Compound name
S-methyl 4-methylpentanethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

45
Patents

146.07654 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.08382 131.7
[M+Na]+ 169.06576 138.3
[M-H]- 145.06926 132.2
[M+NH4]+ 164.11036 153.8
[M+K]+ 185.03970 137.6
[M+H-H2O]+ 129.07380 127.0
[M+HCOO]- 191.07474 148.0
[M+CH3COO]- 205.09039 176.2
[M+Na-2H]- 167.05121 132.3
[M]+ 146.07599 134.8
[M]- 146.07709 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