CID 166762

O-(4-cyanophenyl) o-methyl phenylphosphonothioate

Structural Information

Molecular Formula
C14H12NO2PS
SMILES
COP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H12NO2PS/c1-16-18(19,14-5-3-2-4-6-14)17-13-9-7-12(11-15)8-10-13/h2-10H,1H3
InChIKey
IPJBVPICLITXIM-UHFFFAOYSA-N
Compound name
4-[methoxy(phenyl)phosphinothioyl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

289.03262 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.03990 166.2
[M+Na]+ 312.02184 176.4
[M-H]- 288.02534 171.3
[M+NH4]+ 307.06644 181.1
[M+K]+ 327.99578 171.3
[M+H-H2O]+ 272.02988 150.6
[M+HCOO]- 334.03082 186.1
[M+CH3COO]- 348.04647 209.0
[M+Na-2H]- 310.00729 167.2
[M]+ 289.03207 164.8
[M]- 289.03317 164.8
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

patents stripe