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

7
Patents

104.02959 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.036866 113.8
[M+Na]+ 127.018808 119.9
[M-H]- 103.022314 116.4
[M+NH4]+ 122.063413 131.9
[M+K]+ 142.992748 122.0
[M+H-H2O]+ 87.026850 105.2
[M+HCOO]- 149.027791 129.8
[M+CH3COO]- 163.043441 165.9
[M+Na-2H]- 125.004256 119.0
[M]+ 104.02904142 121.9
[M]- 104.03013858 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