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
2
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]+ 175.115106 140.7
[M+Na]+ 197.097048 146.3
[M-H]- 173.100554 141.0
[M+NH4]+ 192.141653 161.6
[M+K]+ 213.070988 145.5
[M+H-H2O]+ 157.105090 135.7
[M+HCOO]- 219.106031 155.4
[M+CH3COO]- 233.121681 183.1
[M+Na-2H]- 195.082496 139.3
[M]+ 174.10728142 144.0
[M]- 174.10837858 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