CID 38827

41294-07-9

Structural Information

Molecular Formula
C13H23NO2PS
SMILES
CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC=C1
InChI
InChI=1S/C13H23NO2PS/c1-5-16-17(4,15)18-12-11-14(2,3)13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3/q+1
InChIKey
GQVWHHZFMHCKHI-UHFFFAOYSA-N
Compound name
2-[ethoxy(methyl)phosphoryl]sulfanylethyl-dimethyl-phenylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1187 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12598 164.1
[M+Na]+ 311.10792 169.5
[M-H]- 287.11142 167.8
[M+NH4]+ 306.15252 181.2
[M+K]+ 327.08186 162.0
[M+H-H2O]+ 271.11596 157.7
[M+HCOO]- 333.11690 187.1
[M+CH3COO]- 347.13255 198.8
[M+Na-2H]- 309.09337 169.0
[M]+ 288.11815 168.8
[M]- 288.11925 168.8
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.