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]+ 297.970046 153.7
[M+Na]+ 319.951988 161.6
[M-H]- 295.955494 157.3
[M+NH4]+ 314.996593 170.3
[M+K]+ 335.925928 155.0
[M+H-H2O]+ 279.960030 151.2
[M+HCOO]- 341.960971 174.7
[M+CH3COO]- 355.976621 191.7
[M+Na-2H]- 317.937436 158.1
[M]+ 296.96222142 160.4
[M]- 296.96331858 160.4
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.