CID 83681708

3-methylthietan-3-ol

Structural Information

Molecular Formula
C4H8OS
SMILES
CC1(CSC1)O
InChI
InChI=1S/C4H8OS/c1-4(5)2-6-3-4/h5H,2-3H2,1H3
InChIKey
LJUDUAPODPCRRJ-UHFFFAOYSA-N
Compound name
3-methylthietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

104.02959 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.03687 113.8
[M+Na]+ 127.01881 119.9
[M-H]- 103.02231 116.4
[M+NH4]+ 122.06341 131.9
[M+K]+ 142.99275 122.0
[M+H-H2O]+ 87.026850 105.2
[M+HCOO]- 149.02779 129.8
[M+CH3COO]- 163.04344 165.9
[M+Na-2H]- 125.00426 119.0
[M]+ 104.02904 121.9
[M]- 104.03014 121.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe