CID 3044914

57856-20-9

Structural Information

Molecular Formula
C15H14NO2PS
SMILES
CCOP(=S)(C1=CC=CC=C1)OC2=CC=CC(=C2)C#N
InChI
InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-9-4-3-5-10-15)18-14-8-6-7-13(11-14)12-16/h3-11H,2H2,1H3
InChIKey
VJBWIPIDBXYBEX-UHFFFAOYSA-N
Compound name
3-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.04828 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05556 170.1
[M+Na]+ 326.03750 179.9
[M-H]- 302.04100 175.1
[M+NH4]+ 321.08210 184.5
[M+K]+ 342.01144 174.6
[M+H-H2O]+ 286.04554 154.4
[M+HCOO]- 348.04648 189.8
[M+CH3COO]- 362.06213 211.7
[M+Na-2H]- 324.02295 170.8
[M]+ 303.04773 169.0
[M]- 303.04883 169.0
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.