CID 97869

6943-87-9

Structural Information

Molecular Formula
C4H10OS
SMILES
CC(CSC)O
InChI
InChI=1S/C4H10OS/c1-4(5)3-6-2/h4-5H,3H2,1-2H3
InChIKey
VHMYGROEIUZTQW-UHFFFAOYSA-N
Compound name
1-methylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

120
Patents

106.045235 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.052511 119.7
[M+Na]+ 129.034453 127.0
[M-H]- 105.037959 119.2
[M+NH4]+ 124.079058 142.7
[M+K]+ 145.008393 126.3
[M+H-H2O]+ 89.042495 115.6
[M+HCOO]- 151.043436 136.3
[M+CH3COO]- 165.059086 165.2
[M+Na-2H]- 127.019901 122.5
[M]+ 106.04468642 121.2
[M]- 106.04578358 121.2
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