CID 4369424

2-oxoheptylphosphonic acid

Structural Information

Molecular Formula
C7H15O4P
SMILES
CCCCCC(=O)CP(=O)(O)O
InChI
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
InChIKey
ACMQFLCUSWMWKH-UHFFFAOYSA-N
Compound name
2-oxoheptylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

194.0708 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07808 146.1
[M+Na]+ 217.06002 152.2
[M-H]- 193.06352 142.3
[M+NH4]+ 212.10462 164.7
[M+K]+ 233.03396 151.2
[M+H-H2O]+ 177.06806 139.7
[M+HCOO]- 239.06900 170.4
[M+CH3COO]- 253.08465 179.2
[M+Na-2H]- 215.04547 147.5
[M]+ 194.07025 148.8
[M]- 194.07135 148.8
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