CID 200974

3015-82-5

Structural Information

Molecular Formula
C14H21ClNO5P
SMILES
CCOP(=O)(CCCCCCCl)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H21ClNO5P/c1-2-20-22(19,12-6-4-3-5-11-15)21-14-9-7-13(8-10-14)16(17)18/h7-10H,2-6,11-12H2,1H3
InChIKey
YYHXAVHJLPMEBV-UHFFFAOYSA-N
Compound name
1-[6-chlorohexyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0846 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09188 180.6
[M+Na]+ 372.07382 186.0
[M-H]- 348.07732 182.7
[M+NH4]+ 367.11842 194.5
[M+K]+ 388.04776 178.8
[M+H-H2O]+ 332.08186 177.1
[M+HCOO]- 394.08280 204.5
[M+CH3COO]- 408.09845 205.0
[M+Na-2H]- 370.05927 184.7
[M]+ 349.08405 188.0
[M]- 349.08515 188.0
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.