CID 78292

Gt 45

Structural Information

Molecular Formula
C14H25NO3PS
SMILES
CCOP(=O)(OCC)SCC[N+](C)(C)C1=CC=CC=C1
InChI
InChI=1S/C14H25NO3PS/c1-5-17-19(16,18-6-2)20-13-12-15(3,4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3/q+1
InChIKey
HGIXORYWYKVOMY-UHFFFAOYSA-N
Compound name
2-diethoxyphosphorylsulfanylethyl-dimethyl-phenylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.12927 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.136546 172.2
[M+Na]+ 341.118488 177.0
[M-H]- 317.121994 175.7
[M+NH4]+ 336.163093 188.1
[M+K]+ 357.092428 169.7
[M+H-H2O]+ 301.126530 165.5
[M+HCOO]- 363.127471 195.2
[M+CH3COO]- 377.143121 203.8
[M+Na-2H]- 339.103936 177.1
[M]+ 318.12872142 178.7
[M]- 318.12981858 178.7
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.