CID 19352865

M-xylylenediphosphonic acid

Structural Information

Molecular Formula
C8H12O6P2
SMILES
C1=CC(=CC(=C1)CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C8H12O6P2/c9-15(10,11)5-7-2-1-3-8(4-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
PYWZCUXISXXGMI-UHFFFAOYSA-N
Compound name
[3-(phosphonomethyl)phenyl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

266.01093 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01821 160.9
[M+Na]+ 289.00015 167.1
[M-H]- 265.00365 157.0
[M+NH4]+ 284.04475 175.3
[M+K]+ 304.97409 165.0
[M+H-H2O]+ 249.00819 151.5
[M+HCOO]- 311.00913 187.9
[M+CH3COO]- 325.02478 185.6
[M+Na-2H]- 286.98560 162.6
[M]+ 266.01038 161.7
[M]- 266.01148 161.7
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