CID 16206063

Ns00125879

Structural Information

Molecular Formula
C9H18OS
SMILES
CCCCSC(=O)CC(C)C
InChI
InChI=1S/C9H18OS/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChIKey
UZTADZXAJHLXKI-UHFFFAOYSA-N
Compound name
S-butyl 3-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.10783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.115106 140.7
[M+Na]+ 197.097048 146.6
[M-H]- 173.100554 140.9
[M+NH4]+ 192.141653 161.7
[M+K]+ 213.070988 145.4
[M+H-H2O]+ 157.105090 135.6
[M+HCOO]- 219.106031 156.5
[M+CH3COO]- 233.121681 182.2
[M+Na-2H]- 195.082496 140.4
[M]+ 174.10728142 144.6
[M]- 174.10837858 144.6
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

No patent data available for this compound.