CID 145913585

3-(dimethylphosphoryl)propanethioamide

Structural Information

Molecular Formula
C5H12NOPS
SMILES
CP(=O)(C)CCC(=S)N
InChI
InChI=1S/C5H12NOPS/c1-8(2,7)4-3-5(6)9/h3-4H2,1-2H3,(H2,6,9)
InChIKey
XJAIQQYDQDOZNN-UHFFFAOYSA-N
Compound name
3-dimethylphosphorylpropanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03772 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.044996 134.8
[M+Na]+ 188.026938 141.7
[M-H]- 164.030444 133.8
[M+NH4]+ 183.071543 156.0
[M+K]+ 204.000878 139.9
[M+H-H2O]+ 148.034980 127.7
[M+HCOO]- 210.035921 157.2
[M+CH3COO]- 224.051571 180.2
[M+Na-2H]- 186.012386 134.0
[M]+ 165.03717142 136.1
[M]- 165.03826858 136.1
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.