CID 12659797

4-(methylsulfanyl)butan-2-ol

Structural Information

Molecular Formula
C5H12OS
SMILES
CC(CCSC)O
InChI
InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3
InChIKey
BQFFCKMCUHRYIN-UHFFFAOYSA-N
Compound name
4-methylsulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

120.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06816 124.7
[M+Na]+ 143.05010 134.4
[M+NH4]+ 138.09470 133.5
[M+K]+ 159.02404 127.4
[M-H]- 119.05360 124.4
[M+Na-2H]- 141.03555 127.6
[M]+ 120.06033 126.3
[M]- 120.06143 126.3
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