CID 17819774

Methyl 4-phosphonobutanoate

Structural Information

Molecular Formula
C5H11O5P
SMILES
COC(=O)CCCP(=O)(O)O
InChI
InChI=1S/C5H11O5P/c1-10-5(6)3-2-4-11(7,8)9/h2-4H2,1H3,(H2,7,8,9)
InChIKey
XIXDNVXWIJHPPY-UHFFFAOYSA-N
Compound name
(4-methoxy-4-oxobutyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

182.03441 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04169 138.9
[M+Na]+ 205.02363 145.8
[M-H]- 181.02713 135.4
[M+NH4]+ 200.06823 158.0
[M+K]+ 220.99757 145.8
[M+H-H2O]+ 165.03167 132.6
[M+HCOO]- 227.03261 164.1
[M+CH3COO]- 241.04826 174.6
[M+Na-2H]- 203.00908 141.6
[M]+ 182.03386 142.2
[M]- 182.03496 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe