CID 382185

Nsc669644

Structural Information

Molecular Formula
C18H22NO4PS
SMILES
CSCCC(NOC(=O)CC1=CC=CC=C1)P(=O)(C2=CC=CC=C2)O
InChI
InChI=1S/C18H22NO4PS/c1-25-13-12-17(24(21,22)16-10-6-3-7-11-16)19-23-18(20)14-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3,(H,21,22)
InChIKey
AXKVUUYOQMFTKZ-UHFFFAOYSA-N
Compound name
[3-methylsulfanyl-1-[(2-phenylacetyl)oxyamino]propyl]-phenylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1007 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10798 187.6
[M+Na]+ 402.08992 190.1
[M-H]- 378.09342 190.5
[M+NH4]+ 397.13452 198.5
[M+K]+ 418.06386 186.3
[M+H-H2O]+ 362.09796 176.7
[M+HCOO]- 424.09890 208.0
[M+CH3COO]- 438.11455 214.9
[M+Na-2H]- 400.07537 186.3
[M]+ 379.10015 190.7
[M]- 379.10125 190.7
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.