CID 3044916

57856-28-7

Structural Information

Molecular Formula
C16H16NO2PS
SMILES
CCCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H16NO2PS/c1-2-12-18-20(21,16-6-4-3-5-7-16)19-15-10-8-14(13-17)9-11-15/h3-11H,2,12H2,1H3
InChIKey
HORQTRMCYAKYIM-UHFFFAOYSA-N
Compound name
4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.06393 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07121 174.0
[M+Na]+ 340.05315 183.4
[M-H]- 316.05665 178.8
[M+NH4]+ 335.09775 187.9
[M+K]+ 356.02709 177.9
[M+H-H2O]+ 300.06119 158.1
[M+HCOO]- 362.06213 193.4
[M+CH3COO]- 376.07778 214.4
[M+Na-2H]- 338.03860 174.2
[M]+ 317.06338 173.2
[M]- 317.06448 173.2
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.