CID 4186724

2-phosphonobutyric acid

Structural Information

Molecular Formula
C4H9O5P
SMILES
CCC(C(=O)O)P(=O)(O)O
InChI
InChI=1S/C4H9O5P/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)
InChIKey
PWSXRGRLZKVHLW-UHFFFAOYSA-N
Compound name
2-phosphonobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

473
Patents

168.01875 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02603 134.9
[M+Na]+ 191.00797 141.5
[M-H]- 167.01147 130.3
[M+NH4]+ 186.05257 153.7
[M+K]+ 206.98191 141.4
[M+H-H2O]+ 151.01601 129.1
[M+HCOO]- 213.01695 157.9
[M+CH3COO]- 227.03260 170.6
[M+Na-2H]- 188.99342 136.3
[M]+ 168.01820 135.3
[M]- 168.01930 135.3
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