CID 102815

2432-91-9

Structural Information

Molecular Formula
C9H18OS
SMILES
CCC(C)SC(=O)CC(C)C
InChI
InChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
MQAVHZCNCJTJJP-UHFFFAOYSA-N
Compound name
S-butan-2-yl 3-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

174.10783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11511 142.1
[M+Na]+ 197.09705 150.9
[M+NH4]+ 192.14165 150.1
[M+K]+ 213.07099 144.1
[M-H]- 173.10055 141.5
[M+Na-2H]- 195.08250 143.8
[M]+ 174.10728 143.5
[M]- 174.10838 143.5
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