CID 116078

Bayer 47940

Structural Information

Molecular Formula
C9H9ClNO3PS
SMILES
COP(=S)(OC)OC1=C(C=C(C=C1)C#N)Cl
InChI
InChI=1S/C9H9ClNO3PS/c1-12-15(16,13-2)14-9-4-3-7(6-11)5-8(9)10/h3-5H,1-2H3
InChIKey
IHPVQWQTPXUIGW-UHFFFAOYSA-N
Compound name
3-chloro-4-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 149.0
[M+Na]+ 299.96215 160.3
[M+NH4]+ 295.00675 153.2
[M+K]+ 315.93609 150.6
[M-H]- 275.96565 142.5
[M+Na-2H]- 297.94760 151.9
[M]+ 276.97238 148.5
[M]- 276.97348 148.5
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.