CID 6481637

2-phosphonoheptanoic acid

Structural Information

Molecular Formula
C7H15O5P
SMILES
CCCCCC(C(=O)O)P(=O)(O)O
InChI
InChI=1S/C7H15O5P/c1-2-3-4-5-6(7(8)9)13(10,11)12/h6H,2-5H2,1H3,(H,8,9)(H2,10,11,12)
InChIKey
YKYJUEDPSZOLBZ-UHFFFAOYSA-N
Compound name
2-phosphonoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

210.0657 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07298 149.3
[M+Na]+ 233.05492 154.6
[M-H]- 209.05842 144.1
[M+NH4]+ 228.09952 166.3
[M+K]+ 249.02886 153.7
[M+H-H2O]+ 193.06296 142.8
[M+HCOO]- 255.06390 171.3
[M+CH3COO]- 269.07955 179.7
[M+Na-2H]- 231.04037 149.1
[M]+ 210.06515 150.8
[M]- 210.06625 150.8
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