CID 96535

P-nitrophenyl ethyl 4-chlorobutyl phosphonate

Structural Information

Molecular Formula
C12H17ClNO5P
SMILES
CCOP(=O)(CCCCCl)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H17ClNO5P/c1-2-18-20(17,10-4-3-9-13)19-12-7-5-11(6-8-12)14(15)16/h5-8H,2-4,9-10H2,1H3
InChIKey
AFQMAFCJJXJPHP-UHFFFAOYSA-N
Compound name
1-[4-chlorobutyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.05328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06056 170.7
[M+Na]+ 344.04250 176.9
[M-H]- 320.04600 173.1
[M+NH4]+ 339.08710 185.7
[M+K]+ 360.01644 170.2
[M+H-H2O]+ 304.05054 167.6
[M+HCOO]- 366.05148 195.3
[M+CH3COO]- 380.06713 199.0
[M+Na-2H]- 342.02795 175.8
[M]+ 321.05273 177.4
[M]- 321.05383 177.4
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.