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]+ 166.04500 134.8
[M+Na]+ 188.02694 141.7
[M-H]- 164.03044 133.8
[M+NH4]+ 183.07154 156.0
[M+K]+ 204.00088 139.9
[M+H-H2O]+ 148.03498 127.7
[M+HCOO]- 210.03592 157.2
[M+CH3COO]- 224.05157 180.2
[M+Na-2H]- 186.01239 134.0
[M]+ 165.03717 136.1
[M]- 165.03827 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.