CID 136787

S-tert-butyl thioacetate

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(=O)SC(C)(C)C
InChI
InChI=1S/C6H12OS/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey
PJFHXBBYLAVSLJ-UHFFFAOYSA-N
Compound name
S-tert-butyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

132.06088 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 127.0
[M+Na]+ 155.050098 134.9
[M-H]- 131.053604 128.1
[M+NH4]+ 150.094703 150.0
[M+K]+ 171.024038 134.4
[M+H-H2O]+ 115.058140 123.1
[M+HCOO]- 177.059081 143.3
[M+CH3COO]- 191.074731 172.0
[M+Na-2H]- 153.035546 130.0
[M]+ 132.06033142 129.9
[M]- 132.06142858 129.9
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