CID 135430

Ta 009

Structural Information

Molecular Formula
C13H11ClNO4P
SMILES
C1=CC=C(C=C1)P(=O)(CCl)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClNO4P/c14-10-20(18,13-4-2-1-3-5-13)19-12-8-6-11(7-9-12)15(16)17/h1-9H,10H2
InChIKey
KDRPNFGJOVCCSH-UHFFFAOYSA-N
Compound name
1-[chloromethyl(phenyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.0114 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01868 165.6
[M+Na]+ 334.00062 172.4
[M-H]- 310.00412 171.4
[M+NH4]+ 329.04522 180.4
[M+K]+ 349.97456 164.5
[M+H-H2O]+ 294.00866 161.4
[M+HCOO]- 356.00960 190.8
[M+CH3COO]- 370.02525 195.7
[M+Na-2H]- 331.98607 172.1
[M]+ 311.01085 168.6
[M]- 311.01195 168.6
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

No patent data available for this compound.