CID 118350959

1,3-dimethoxypropane-2-thiol

Structural Information

Molecular Formula
C5H12O2S
SMILES
COCC(COC)S
InChI
InChI=1S/C5H12O2S/c1-6-3-5(8)4-7-2/h5,8H,3-4H2,1-2H3
InChIKey
PVJMWFQUDHFKOT-UHFFFAOYSA-N
Compound name
1,3-dimethoxypropane-2-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

136.0558 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.063076 127.0
[M+Na]+ 159.045018 134.2
[M-H]- 135.048524 127.6
[M+NH4]+ 154.089623 149.4
[M+K]+ 175.018958 134.6
[M+H-H2O]+ 119.053060 122.2
[M+HCOO]- 181.054001 145.0
[M+CH3COO]- 195.069651 172.9
[M+Na-2H]- 157.030466 129.8
[M]+ 136.05525142 132.2
[M]- 136.05634858 132.2
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