CID 148259

38654-93-2

Structural Information

Molecular Formula
C8H9O5P
SMILES
C1=CC=C(C=C1)C(C(=O)O)P(=O)(O)O
InChI
InChI=1S/C8H9O5P/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H2,11,12,13)
InChIKey
XOAOLUVHGLODKG-UHFFFAOYSA-N
Compound name
2-phenyl-2-phosphonoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

81
Patents

216.01875 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02603 145.2
[M+Na]+ 239.00797 151.2
[M-H]- 215.01147 143.7
[M+NH4]+ 234.05257 161.6
[M+K]+ 254.98191 149.7
[M+H-H2O]+ 199.01601 137.9
[M+HCOO]- 261.01695 168.5
[M+CH3COO]- 275.03260 178.3
[M+Na-2H]- 236.99342 147.1
[M]+ 216.01820 144.4
[M]- 216.01930 144.4
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