CID 5271408

89210-93-5

Structural Information

Molecular Formula
C13H20ClO5P
SMILES
COC1=CC(=C(C=C1)OCCCCCCP(=O)(O)O)Cl
InChI
InChI=1S/C13H20ClO5P/c1-18-11-6-7-13(12(14)10-11)19-8-4-2-3-5-9-20(15,16)17/h6-7,10H,2-5,8-9H2,1H3,(H2,15,16,17)
InChIKey
JKYBVGUADGJYPY-UHFFFAOYSA-N
Compound name
6-(2-chloro-4-methoxyphenoxy)hexylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

322.0737 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08098 171.9
[M+Na]+ 345.06292 179.1
[M-H]- 321.06642 171.7
[M+NH4]+ 340.10752 186.7
[M+K]+ 361.03686 175.1
[M+H-H2O]+ 305.07096 164.6
[M+HCOO]- 367.07190 192.4
[M+CH3COO]- 381.08755 201.2
[M+Na-2H]- 343.04837 172.9
[M]+ 322.07315 179.7
[M]- 322.07425 179.7
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