CID 217312

38527-88-7

Structural Information

Molecular Formula
C11H16NO5PS
SMILES
CCCSP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H16NO5PS/c1-3-9-19-18(15,16-4-2)17-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey
CTVVZKURJKBRPZ-UHFFFAOYSA-N
Compound name
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.04868 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05596 164.4
[M+Na]+ 328.03790 169.8
[M-H]- 304.04140 167.0
[M+NH4]+ 323.08250 179.5
[M+K]+ 344.01184 163.9
[M+H-H2O]+ 288.04594 159.8
[M+HCOO]- 350.04688 188.9
[M+CH3COO]- 364.06253 195.9
[M+Na-2H]- 326.02335 168.1
[M]+ 305.04813 169.8
[M]- 305.04923 169.8
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

patents stripe