CID 23616904

O-(3-chloro-4-nitrophenyl) o,s-dimethyl phosphorothioate

Structural Information

Molecular Formula
C8H9ClNO5PS
SMILES
COP(=O)(OC1=CC(=C(C=C1)[N+](=O)[O-])Cl)SC
InChI
InChI=1S/C8H9ClNO5PS/c1-14-16(13,17-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKey
JLHQXDMEGNVDKP-UHFFFAOYSA-N
Compound name
2-chloro-4-[methoxy(methylsulfanyl)phosphoryl]oxy-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.96277 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.97005 153.7
[M+Na]+ 319.95199 165.6
[M+NH4]+ 314.99659 160.6
[M+K]+ 335.92593 161.9
[M-H]- 295.95549 154.9
[M+Na-2H]- 317.93744 158.2
[M]+ 296.96222 156.2
[M]- 296.96332 156.2
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.