CID 79379

2-(tert-butylthio)ethanol

Structural Information

Molecular Formula
C6H14OS
SMILES
CC(C)(C)SCCO
InChI
InChI=1S/C6H14OS/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3
InChIKey
INULQKSPBVGHOU-UHFFFAOYSA-N
Compound name
2-tert-butylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

134.07654 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.083816 129.1
[M+Na]+ 157.065758 136.4
[M-H]- 133.069264 128.5
[M+NH4]+ 152.110363 151.3
[M+K]+ 173.039698 135.1
[M+H-H2O]+ 117.073800 125.2
[M+HCOO]- 179.074741 144.7
[M+CH3COO]- 193.090391 170.1
[M+Na-2H]- 155.051206 132.7
[M]+ 134.07599142 131.4
[M]- 134.07708858 131.4
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