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
2
Annotation Hits

0
References

114
Patents

106.045235 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.05251 119.7
[M+Na]+ 129.03445 127.0
[M-H]- 105.03796 119.2
[M+NH4]+ 124.07906 142.7
[M+K]+ 145.00839 126.3
[M+H-H2O]+ 89.042495 115.6
[M+HCOO]- 151.04344 136.3
[M+CH3COO]- 165.05909 165.2
[M+Na-2H]- 127.01990 122.5
[M]+ 106.04469 121.2
[M]- 106.04578 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