CID 167771

18936-52-2

Structural Information

Molecular Formula
C9H9ClNO3PS
SMILES
COP(=S)(OC)OC1=C(C=C(C=C1)Cl)C#N
InChI
InChI=1S/C9H9ClNO3PS/c1-12-15(16,13-2)14-9-4-3-8(10)5-7(9)6-11/h3-5H,1-2H3
InChIKey
LNGDRCGNQRERED-UHFFFAOYSA-N
Compound name
5-chloro-2-dimethoxyphosphinothioyloxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.97293 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.98021 151.8
[M+Na]+ 299.96215 163.7
[M-H]- 275.96565 155.8
[M+NH4]+ 295.00675 168.9
[M+K]+ 315.93609 160.3
[M+H-H2O]+ 259.97019 139.0
[M+HCOO]- 321.97113 168.4
[M+CH3COO]- 335.98678 205.7
[M+Na-2H]- 297.94760 153.3
[M]+ 276.97238 155.1
[M]- 276.97348 155.1
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.