CID 91756319

3,3-diethoxypropanethioamide

Structural Information

Molecular Formula
C7H15NO2S
SMILES
CCOC(CC(=S)N)OCC
InChI
InChI=1S/C7H15NO2S/c1-3-9-7(10-4-2)5-6(8)11/h7H,3-5H2,1-2H3,(H2,8,11)
InChIKey
BZABVZOANCFYCQ-UHFFFAOYSA-N
Compound name
3,3-diethoxypropanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.08235 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.089626 139.8
[M+Na]+ 200.071568 145.3
[M-H]- 176.075074 139.4
[M+NH4]+ 195.116173 159.7
[M+K]+ 216.045508 144.4
[M+H-H2O]+ 160.079610 134.1
[M+HCOO]- 222.080551 156.6
[M+CH3COO]- 236.096201 182.9
[M+Na-2H]- 198.057016 139.7
[M]+ 177.08180142 142.5
[M]- 177.08289858 142.5
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

No patent data available for this compound.