CID 118147

Butanethioic acid, 2-methyl-, s-(1-methylpropyl) ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

174.10783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11511 140.7
[M+Na]+ 197.09705 146.3
[M-H]- 173.10055 141.0
[M+NH4]+ 192.14165 161.6
[M+K]+ 213.07099 145.5
[M+H-H2O]+ 157.10509 135.7
[M+HCOO]- 219.10603 155.4
[M+CH3COO]- 233.12168 183.1
[M+Na-2H]- 195.08250 139.3
[M]+ 174.10728 144.0
[M]- 174.10838 144.0
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