CID 69012

135513-15-4

Structural Information

Molecular Formula
C8H10NO5PS
SMILES
COP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])SC
InChI
InChI=1S/C8H10NO5PS/c1-13-15(12,16-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChIKey
IVNMMKOOGWCFRS-UHFFFAOYSA-N
Compound name
1-[methoxy(methylsulfanyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

263.00174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.00902 148.1
[M+Na]+ 285.99096 158.9
[M+NH4]+ 281.03556 154.8
[M+K]+ 301.96490 155.9
[M-H]- 261.99446 149.3
[M+Na-2H]- 283.97641 152.8
[M]+ 263.00119 150.1
[M]- 263.00229 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe