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]+ 137.06308 127.0
[M+Na]+ 159.04502 134.2
[M-H]- 135.04852 127.6
[M+NH4]+ 154.08962 149.4
[M+K]+ 175.01896 134.6
[M+H-H2O]+ 119.05306 122.2
[M+HCOO]- 181.05400 145.0
[M+CH3COO]- 195.06965 172.9
[M+Na-2H]- 157.03047 129.8
[M]+ 136.05525 132.2
[M]- 136.05635 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